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

• ChemBase编号: 616205
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)Cc1cnccc1)C(=O)O
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C19H22N2O4/c1-24-17-7-3-6-14(18(17)25-2)15-11-21(12-16(15)19(22)23)10-13-5-4-8-20-9-13/h3-9,15-16H,10-12H2,1-2H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: FOZVZTXAOYKORC-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2942846
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0669757
• LogD (pH = 7.4): -1.0771334
• Log P: -1.065737
• 摩尔折射率: 93.5637 cm^3
• 极化性: 36.420933 Å^3
• 极化表面积: 71.89 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: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.58
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6