![C41H39NO6 Acidum 1-pyrrolidincarboxylicum, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethyl ester, (2S,4R)- (9Cl, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H39NO6 Acidum 1-pyrrolidincarboxylicum, 2-[[bis(4-methoxyphenyl)phenylm ethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethyl ester, (2S,4R)- (9CI, ACI) Imago Praecipua.](https://cdn.globalso.com/nvchem/C41H39NO6-1-Pyrrolidinecarboxylic-acid.jpg)
C41H39NO6 Acidum 1-pyrrolidincarboxylicum, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethyl ester, (2S,4R)- (9Cl, ACI)
| Proprietates Physicae Claves | Valor | Conditio |
| Pondus Moleculare | 641.75 | - |
| Punctum Ebullitionis (Praedictum) | 768.7±60.0°C | Prelum: 760 Torr |
| Densitas (Praedicta) | 1.237±0.06 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr |
| pKa (Praedictum) | 14.50±0.40 | Temperatura Acida Maxima: 25°C |
SMILES Canonica O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)N4CC(O)CC4COC(C=5C=CC=CC5)(C6=CC=C(OC)C=C6)C7=CC=C(OC)C=C7
SMILES Isomerica C(OC[C@H]¹N(C(OCC2C=3C(C=4C2=CC=CC4)=CC=CC3)=O)C[C@H](O)C1)(C5=CC=C(OC)C=C5)(C6=CC=C(OC)C=C6)C7=CC=CC=C7
InChI
InChI=1S/C41H39NO6/c1-45-33-20-16-29(17-21-33)41(28-10-4-3-5-11-28,30-18-22-34(46-2)23-19-30)48-26-31-24-32(43)25-42(31)40( 44)47-27-39-37-14-8-6-12-35(37)36-13-7-9-15-38(36)39/h3-23,31-32,39,43H,24-27H2,1-2H3/t31-,32+/m0/s1
Clavis InChI
QPXSKGJQEBDWES-AJQTZOPKSA-N
Duo Alia Nomina Huius Substantiae
Acidum 1-pyrrolidincarboxylicum, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethyl ester, (2S-trans)- (ZCI); 9H-Fluoren-9-ylmethyl (2S,4R)-2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-1-pyrrolidincarboxylatum (ACI)
| Proprietates praesto |
| Biologicus |
| Chemica |
| Densitas |
| Lipinski |
| Structurae Relata |
| Thermalis |
Biologicus
| Possessio | Valor | Conditio | Fons |
| Factor Bioconcentrationis | 1.00 × 106 | pH 1; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.00 × 106 | pH 2; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.00 × 106 | pH 3; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.00 × 106 | pH 4; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.00 × 106 | pH 5; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.00 × 106 | pH 6; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.00 × 106 | pH 7; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.00 × 106 | pH 8; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.00 × 106 | pH 9; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.00 × 106 | 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 | 7.70 × 105 | pH 1; Temperatura: 25°C | (1) ACD |
| Koc | 7.70 × 105 | pH 2; Temperatura: 25°C | (1) ACD |
| Koc | 7.70 × 105 | pH 3; Temperatura: 25°C | (1) ACD |
| Koc | 7.70 × 105 | pH 4; Temperatura: 25°C | (1) ACD |
| Koc | 7.70 × 105 | pH 5; Temperatura: 25°C | (1) ACD |
| Koc | 7.70 × 105 | pH 6; Temperatura: 25°C | (1) ACD |
| Koc | 7.70 × 105 | pH 7; Temperatura: 25°C | (1) ACD |
| Koc | 7.70 × 105 | pH 8; Temperatura: 25°C | (1) ACD |
| Koc | 7.70 × 105 | pH 9; Temperatura: 25°C | (1) ACD |
| Koc | 7.70 × 105 | pH 10; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons |
| logD | 8.29 | pH 1; Temperatura: 25°C | (1) ACD |
| logD | 8.29 | pH 2; Temperatura: 25°C | (1) ACD |
| logD | 8.29 | pH 3; Temperatura: 25°C | (1) ACD |
| logD | 8.29 | pH 4; Temperatura: 25°C | (1) ACD |
| logD | 8.29 | pH 5; Temperatura: 25°C | (1) ACD |
| logD | 8.29 | pH 6; Temperatura: 25°C | (1) ACD |
| logD | 8.29 | pH 7; Temperatura: 25°C | (1) ACD |
| logD | 8.29 | pH 8; Temperatura: 25°C | (1) ACD |
| logD | 8.29 | pH 9; Temperatura: 25°C | (1) ACD |
| logD | 8.29 | pH 10; Temperatura: 25°C | (1) ACD |
| logP | 8.289±0.729 | Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Massae | 4.7 × 10⁻⁶ g/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 4.7 × 10⁻⁶ g/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 4.7 × 10⁻⁶ g/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 4.7 × 10⁻⁶ g/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 4.7 × 10⁻⁶ g/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 4.7 × 10⁻⁶ g/L | pH 5; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 4.7 × 10⁻⁶ g/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 4.7 × 10⁻⁶ g/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 4.7 × 10⁻⁶ g/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 4.7 × 10⁻⁶ g/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 4.7 × 10⁻⁶ g/L | pH 10; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 4.7 × 10⁻⁶ g/L | Aqua non tamponata pH 7.00; Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Molaris | 7.3 × 10⁻⁹ mol/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 7.3 × 10⁻⁹ mol/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 7.3 × 10⁻⁹ mol/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 7.3 × 10⁻⁹ mol/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 7.3 × 10⁻⁹ mol/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 7.3 × 10⁻⁹ mol/L | pH 5; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 7.3 × 10⁻⁹ mol/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 7.3 × 10⁻⁹ mol/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 7.3 × 10⁻⁹ mol/L | pH 8; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons |
| Solubilitas Molaris | 7.3 × 10⁻⁹ mol/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 7.3 × 10⁻⁹ mol/L | pH 10; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 7.3 × 10⁻⁹ mol/L | Aqua non tamponata pH 7.00; Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 641.75 | ||
| pKa | 14.50±0.40 | Temperatura Acida Maxima: 25°C | (1) ACD |
| pKa | -3.24±0.60 | Temperatura Maxima Fundamentalis: 25°C | (1) ACD |
| Pressio Vaporis | 7.42 × 10-25 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 | 1.237±0.06 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr | (1) ACD |
| Volumen Molare | 518.4±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 | 12 | (1) ACD | |
| Acceptores H | 7 | (1) ACD | |
| Donatores H | 1 | (1) ACD | |
| Summa Donatoris/Acceptoris H | 8 | (1) ACD | |
| logP | 8.289±0.729 | Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 641.75 |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Structurae Relata
| Possessio | Valor | Conditio | Fons |
| Area Superficialis Polaris | 77.5 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 | 768.7±60.0°C | Prelum: 760 Torr | (1) ACD |
| Enthalpia Vaporizationis | 117.42±3.0 kJ/mol | Prelum: 760 Torr | (1) ACD |
| Punctum Inflammationis | 418.7±32.9°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
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