(3aS,6aS)-2-[(3-chloro-4,5-dimethoxyphenyl)methyl]-5-(2-hydroxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 553026
• 分子式: C18H25ClN2O5
• 平均质量: 384.8545
• 单一同位素质量: 384.14519959
• SMILES: [C@]12([C@@H](CN(C1)Cc1cc(c(c(c1)OC)OC)Cl)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1cc(Cl)c(c(c1)OC)OC)C(=O)O
• InChI: InChI=1S/C18H25ClN2O5/c1-25-15-6-12(5-14(19)16(15)26-2)7-21-9-13-8-20(3-4-22)10-18(13,11-21)17(23)24/h5-6,13,22H,3-4,7-11H2,1-2H3,(H,23,24)/t13-,18-/m1/s1
• InChIKey: FPPSCUXYUPXCJK-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(3-chloro-4,5-dimethoxyphenyl)methyl]-5-(2-hydroxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(3-chloro-4,5-dimethoxyphenyl)methyl]-5-(2-hydroxyethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(3-chloro-4,5-dimethoxybenzyl)-5-(2-hydroxyethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.1717374
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.127579
• LogD (pH = 7.4): -2.0309672
• Log P: -1.9836899
• 摩尔折射率: 98.2938 cm^3
• 极化性: 38.472668 Å^3
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.93
• LOG S: -5.72
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 7