![C38H49NO7 Acidum 1-pyrrolidinedodecanoicum, 2-[[bis(4-methoxyphenyl)phenylm ethoxy]methyl]-4-hydroxy-λ-oxo-, (2S,4R)- (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C38H49NO7 Acidum 1-pyrrolidinedodecanoicum, 2-[[bis(4-methoxyphenyl)phenylm ethoxy]methyl]-4-hydroxy-λ-oxo-, (2S,4R)- (ACI) Imago Praecipua](https://cdn.globalso.com/nvchem/C38H49NO7-1-Pyrrolidinedodecanoic-acid.jpg)
C38H49NO7 Acidum 1-pyrrolidinedodecanoicum, 2-[[bis(4-methoxyphenyl)phenylm ethoxy]methyl]-4-hydroxy-λ-oxo-, (2S,4R)- (ACI)
| Proprietates Physicae Claves | Valor | Conditio |
| Pondus Moleculare | 631.80 | - |
| Punctum Ebullitionis (Praedictum) | 779.4±60.0°C | Prelum: 760 Torr |
| Densitas (Praedicta) | 1.154±0.06 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr |
| pKa (Praedictum) | 4.78±0.10 | Temperatura Acida Maxima: 25°C |
SMILES Canonica O=C(O)CCCCCCCCCCCC(=O)N1CC(O)CC1COC(C=2C=CC=CC2)(C3=CC=C(OC)C=C3)C4=CC=C(OC)C=C4
SMILES Isomerica C(OC[C@H]¹N(C(CCCCCCCCCCC(O)=O)=O)C[C@H](O)C1)(C2=CC=C(OC)C=C2)(C3=CC=C(OC)C=C3)C4=CC=CC=C4
InChI
InChI=1S/C38H49NO7/c1-44-34-22-18-30(19-23-34)38(29-14-10-9-11-15-29,31-20-24-35(45-2)25-21-31)46-28-32-26-33(40)27-39(32) 36(41)16-12-7-5-3-4-6-8-13-17-37(42)43/h9-11,14-15,18-25,32-33,40H,3-8,12-13,16-17,26-28H2,1-2H3,(H,42,43)/t32-,33+/m0/s1
Clavis InChI
CEYLTMDXADTBEL-JHOUSYSJSA-N
1 Aliud Nomen pro hac Substantia
Acidum (2S,4R)-2-[[Bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-λ-oxo-1-pyrrolidinedodecanoicum (ACI)
| Proprietates praesto |
| Biologicus |
| Chemica |
| Densitas |
| Lipinski |
| Structurae Relata |
| Thermalis |
Biologicus
| Possessio | Valor | Conditio | Fons |
| Factor Bioconcentrationis | 2.46 × 105 | pH 1; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 2.46 × 105 | pH 2; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 2.42 × 105 | pH 3; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 2.11 × 105 | pH 4; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 92400 | pH 5; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | Quattuordecim milia | pH 6; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | MDX | pH 7; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 192 | pH 8; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 58.6 | pH 9; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 45.3 | 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 | 2.52 × 105 | pH 1; Temperatura: 25°C | (1) ACD |
| Koc | 2.51 × 105 | pH 2; Temperatura: 25°C | (1) ACD |
| Koc | 2.47 × 105 | pH 3; Temperatura: 25°C | (1) ACD |
| Koc | 2.16 × 105 | pH 4; Temperatura: 25°C | (1) ACD |
| Koc | 94500 | pH 5; Temperatura: 25°C | (1) ACD |
| Koc | 14300 | pH 6; Temperatura: 25°C | (1) ACD |
| Koc | MDCL | pH 7; Temperatura: 25°C | (1) ACD |
| Koc | 196 | pH 8; Temperatura: 25°C | (1) ACD |
| Koc | 59.9 | pH 9; Temperatura: 25°C | (1) ACD |
| Koc | 46.3 | pH 10; Temperatura: 25°C | (1) ACD |
| logD | 7.40 | pH 1; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons |
| logD | 7.40 | pH 2; Temperatura: 25°C | (1) ACD |
| logD | 7.39 | pH 3; Temperatura: 25°C | (1) ACD |
| logD | 7.33 | pH 4; Temperatura: 25°C | (1) ACD |
| logD | 6.97 | pH 5; Temperatura: 25°C | (1) ACD |
| logD | 6.15 | pH 6; Temperatura: 25°C | (1) ACD |
| logD | 5.19 | pH 7; Temperatura: 25°C | (1) ACD |
| logD | 4.29 | pH 8; Temperatura: 25°C | (1) ACD |
| logD | 3.77 | pH 9; Temperatura: 25°C | (1) ACD |
| logD | 3.66 | pH 10; Temperatura: 25°C | (1) ACD |
| logP | 7.397±0.598 | Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Massae | 1.3 × 10⁻⁴ g/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 1.3 × 10⁻⁴ g/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 1.3 × 10⁻⁴ g/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 1.3 × 10⁻⁴ g/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 1.5 × 10⁻⁴ g/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 3.5 × 10⁻⁴ g/L | pH 5; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 2.3 × 10⁻³ g/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.021 g/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.17 g/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.55 g/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.69 g/L | pH 10; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 1.3 × 10⁻³ g/L | Aqua non tamponata pH 5.73; Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Molaris | 2.1 × 10⁻⁷ mol/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 2.1 × 10⁻⁷ mol/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 2.1 × 10⁻⁷ mol/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 2.1 × 10⁻⁷ mol/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 2.4 × 10⁻⁷ mol/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 5.5 × 10⁻⁷ mol/L | pH 5; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 3.6 × 10⁻⁶ mol/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 3.4 × 10⁻⁵ mol/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 2.7 × 10⁻⁴ mol/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 8.7 × 10⁻⁴ mol/L | pH 9; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons |
| Solubilitas Molaris | 1.1 × 10⁻³ mol/L | pH 10; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 2.1 × 10⁻⁶ mol/L | Aqua non tamponata pH 5.73; Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 631.80 | ||
| pKa | 4.78±0.10 | Temperatura Acida Maxima: 25°C | (1) ACD |
| pKa | -2.31±0.60 | Temperatura Maxima Fundamentalis: 25°C | (1) ACD |
| Pressio Vaporis | 1.42 × 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 | 1.154±0.06 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr | (1) ACD |
| Volumen Molare | 547.3±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 | 20 | (1) ACD | |
| Acceptores H | 8 | (1) ACD | |
| Donatores H | 2 | (1) ACD | |
| Summa Donatoris/Acceptoris H | 10 | (1) ACD | |
| logP | 7.397±0.598 | Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 631.80 |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Structurae Relata
| Possessio | Valor | Conditio | Fons |
| Area Superficialis Polaris | 106 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 | 779.4±60.0°C | Prelum: 760 Torr | (1) ACD |
| Enthalpia Vaporizationis | 118.97±3.0 kJ/mol | Prelum: 760 Torr | (1) ACD |
| Punctum Inflammationis | 425.2±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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