(3S,4R)-1-(2-cyclopentylacetyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 357898
• 分子式: C20H27NO5
• 平均质量: 361.43208
• 单一同位素质量: 361.18892297
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)C(=O)CC1CCCC1)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CC1CCCC1
• InChI: InChI=1S/C20H27NO5/c1-25-17-9-5-8-14(19(17)26-2)15-11-21(12-16(15)20(23)24)18(22)10-13-6-3-4-7-13/h5,8-9,13,15-16H,3-4,6-7,10-12H2,1-2H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: VEAOXIPAEOLPKO-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-cyclopentylacetyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2-cyclopentylacetyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(cyclopentylacetyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1945457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.918626
• LogD (pH = 7.4): -0.79468304
• Log P: 2.2424827
• 摩尔折射率: 96.5555 cm^3
• 极化性: 37.756653 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.38
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6