(3S,4R)-4-(2,3-dimethoxyphenyl)-1-[3-(pyridin-3-yl)propyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 436207
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)CCCc1cnccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)CCCc1cccnc1
• InChI: InChI=1S/C21H26N2O4/c1-26-19-9-3-8-16(20(19)27-2)17-13-23(14-18(17)21(24)25)11-5-7-15-6-4-10-22-12-15/h3-4,6,8-10,12,17-18H,5,7,11,13-14H2,1-2H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: IUYOUVBDYLEALR-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1458874
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.501912
• LogD (pH = 7.4): -0.33649284
• Log P: -0.33879945
• 摩尔折射率: 102.9197 cm^3
• 极化性: 40.026363 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.31
• LOG S: -4.64
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 8