C20H21NO4 Acidum 1-pyrrolidincarboxylicum, 4-hydroxy-2-(hydroxymethyl)-, 9H-fluoren-9-ylmethyl ester, (2S,4R)- (9Cl, ACI)
| Proprietates Physicae Claves | Valor | Conditio |
| Pondus Moleculare | 339.39 | - |
| Punctum Ebullitionis (Praedictum) | 549.8±40.0°C | Prelum: 760 Torr |
| Densitas (Praedicta) | 1.318±0.06 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr |
| pKa (Praedictum) | 14.53±0.40 | Temperatura Acida Maxima: 25°C |
SMILES Canonici O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)N4CC(O)CC4CO
SMILES Isomerica C(OC(=O)N1[C@H](CO)C[C@@H](O)C1)C2C=3C(C=4C2=CC=CC4)=CC=CC3
InChI
InChI=1S/C20H21NO4/c22-11-13-9-14(23)10-21(13)20(24)25-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,13-14,19,22-23H,9-12
H₂/t₁₁₃₀/m₁/s₁
Clavis InChI
SCXXARDQPGZAJU-UONOGXRCSA-N
Tria Alia Nomina Huius Substantiae
Acidum 1-pyrrolidincarboxylicum, 4-hydroxy-2-(hydroxymethyl)-, 9H-fluoren-9-ylmethyl ester, (2S-trans)- (ZCI); 9H-fluoren-9-ylmethyl (2S, 4R)-4-hydroxy-2-(hydroxymethyl)-1-pyrrolidincarboxylatum (ACI); (3R,5S)-N-Fmoc-3-Hydroxypyrrolidin-5-Metanolum.
| Proprietates praesto |
| Biologicus |
| Chemica |
| Densitas |
| Lipinski |
| Structurae Relata |
| Thermalis |
Biologicus
| Possessio | Valor | Conditio | Fons |
| Factor Bioconcentrationis | 49.6 | pH 1; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 49.6 | pH 2; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 49.6 | pH 3; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 49.6 | pH 4; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 49.6 | pH 5; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 49.6 | pH 6; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 49.6 | pH 7; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 49.6 | pH 8; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 49.6 | pH 9; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 49.6 | pH 10; Temperatura: 25°C | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Chemica
| Possessio | Valor | Conditio | Fons |
| Koc | 569 | pH 1; Temperatura: 25°C | (1) ACD |
| Koc | 569 | pH 2; Temperatura: 25°C | (1) ACD |
| Koc | 569 | pH 3; Temperatura: 25°C | (1) ACD |
| Koc | 569 | pH 4; Temperatura: 25°C | (1) ACD |
| Koc | 569 | pH 5; Temperatura: 25°C | (1) ACD |
| Koc | 569 | pH 6; Temperatura: 25°C | (1) ACD |
| Koc | 569 | pH 7; Temperatura: 25°C | (1) ACD |
| Koc | 569 | pH 8; Temperatura: 25°C | (1) ACD |
| Koc | 569 | pH 9; Temperatura: 25°C | (1) ACD |
| Koc | 569 | pH 10; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons |
| logD | 2.53 | pH 1; Temperatura: 25°C | (1) ACD |
| logD | 2.53 | pH 2; Temperatura: 25°C | (1) ACD |
| logD | 2.53 | pH 3; Temperatura: 25°C | (1) ACD |
| logD | 2.53 | pH 4; Temperatura: 25°C | (1) ACD |
| logD | 2.53 | pH 5; Temperatura: 25°C | (1) ACD |
| logD | 2.53 | pH 6; Temperatura: 25°C | (1) ACD |
| logD | 2.53 | pH 7; Temperatura: 25°C | (1) ACD |
| logD | 2.53 | pH 8; Temperatura: 25°C | (1) ACD |
| logD | 2.53 | pH 9; Temperatura: 25°C | (1) ACD |
| logD | 2.53 | pH 10; Temperatura: 25°C | (1) ACD |
| logP | 2.534±0.636 | Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Massae | 0.078 g/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.078 g/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.078 g/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.078 g/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.078 g/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.078 g/L | pH 5; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.078 g/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.078 g/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.078 g/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.078 g/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.078 g/L | pH 10; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.078 g/L | Aqua non tamponata pH 7.00; Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Molaris | 2.3 × 10⁻⁴ mol/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 2.3 × 10⁻⁴ mol/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 2.3 × 10⁻⁴ mol/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 2.3 × 10⁻⁴ mol/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 2.3 × 10⁻⁴ mol/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 2.3 × 10⁻⁴ mol/L | pH 5; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 2.3 × 10⁻⁴ mol/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 2.3 × 10⁻⁴ mol/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 2.3 × 10⁻⁴ mol/L | pH 8; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons |
| Solubilitas Molaris | 2.3 × 10⁻⁴ mol/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 2.3 × 10⁻⁴ mol/L | pH 10; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 2.3 × 10⁻⁴ mol/L | Aqua non tamponata pH 7.00; Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 339.39 | ||
| pKa | 14.53±0.40 | Temperatura Acida Maxima: 25°C | (1) ACD |
| pKa | -3.10±0.60 | Temperatura Maxima Fundamentalis: 25°C | (1) ACD |
| Pressio Vaporis | 6.35 × 10-13 Torr | Temperatura: 25°C | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Densitas
| Possessio | Valor | Conditio | Fons |
| Densitas | 1.318±0.06 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr | (1) ACD |
| Volumen Molare | 257.3±3.0 cm³/mol | Temperatura: 20°C; Pressio: 760 Torr | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Possessio | Valor | Conditio | Fons |
| Obligationes libere rotabiles | 6 | (1) ACD | |
| Acceptores H | 5 | (1) ACD | |
| Donatores H | 2 | (1) ACD | |
| Summa Donatoris/Acceptoris H | 7 | (1) ACD | |
| logP | 2.534±0.636 | Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 339.39 |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Structurae Relata
| Possessio | Valor | Conditio | Fons |
| Area Superficialis Polaris | 70.0 A2 | (1) ACD | |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Thermalis
| Possessio | Valor | Conditio | Fons |
| Punctum Ebullitionis | 549.8±40.0°C | Prelum: 760 Torr | (1) ACD |
| Enthalpia Vaporizationis | 87.32±3.0 kJ/mol | Prelum: 760 Torr | (1) ACD |
| Punctum Inflammationis | 286.3±27.3°C | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra praesto sunt
1H NMR
13C NMR
![C36H39N5O8 Guanosinum, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-methyl-N-(2-methyl-1-oxopropyl)-(9Cl, ACI)](https://cdn.globalso.com/nvchem/C36H39N5O8-Guanosine-300x300.jpg)
![C39H46FN4O8P Uridinum, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy-2′-fluoro-, 3′-[2-cyanoethyl N,N-bis(1-methylethyl)phosphoramiditum] (ACI)](https://cdn.globalso.com/nvchem/C39H46FN4O8P-Uridine-300x300.png)
![C33H39N5O6 L-Ornithinamidum, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]-(9Cl, ACI)](https://cdn.globalso.com/nvchem/C33H39N5O6-L-Ornithinamide-300x300.jpg)
![C38H49NO7 Acidum 1-pyrrolidinedodecanoicum, 2-[[bis(4-methoxyphenyl)phenylm ethoxy]methyl]-4-hydroxy-λ-oxo-, (2S,4R)- (ACI)](https://cdn.globalso.com/nvchem/C38H49NO7-1-Pyrrolidinedodecanoic-acid-300x300.jpg)
![C30H30N2O8 Uridinum, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]- (9Cl, ACI)](https://cdn.globalso.com/nvchem/C30H30N2O8-Uridine-300x300.jpg)
![C50H60N5O10P Cytidinum, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-(2-methoxyethyl)-5-methyl-, 3′-[2-cyanoethyl N,N-bis(1-methylethyl) phosphoramiditum] (ACI)](https://cdn.globalso.com/nvchem/C50H60N5O10P-Cytidine-300x300.png)