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

• ChemBase编号: 568045
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)C1CCN(C(=O)C)CC1)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H28N2O5/c1-13(23)21-9-7-14(8-10-21)22-11-16(17(12-22)20(24)25)15-5-4-6-18(26-2)19(15)27-3/h4-6,14,16-17H,7-12H2,1-3H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: FHMMBJZPAJWEAF-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1669111
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3201816
• LogD (pH = 7.4): -2.3226879
• Log P: -2.3191555
• 摩尔折射率: 100.8303 cm^3
• 极化性: 39.286037 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.06
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5