(3S,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 313510
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: [C@@H]1([C@H](c2cc(OC)ccc2)CN(C1)Cc1c(cc(cc1)OC)OC)C(=O)O
• Canonical SMILES: COc1ccc(c(c1)OC)CN1C[C@H]([C@@H](C1)c1cccc(c1)OC)C(=O)O
• InChI: InChI=1S/C21H25NO5/c1-25-16-6-4-5-14(9-16)18-12-22(13-19(18)21(23)24)11-15-7-8-17(26-2)10-20(15)27-3/h4-10,18-19H,11-13H2,1-3H3,(H,23,24)/t18-,19+/m0/s1
• InChIKey: FPJZYALSPHPTPG-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2,4-dimethoxybenzyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0577147
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.006255548
• LogD (pH = 7.4): -0.014589246
• Log P: -0.0056360387
• 摩尔折射率: 102.1838 cm^3
• 极化性: 39.833744 Å^3
• 极化表面积: 68.23 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: 6
• 质子供体: 1
• Log P: 2.69
• LOG S: -6.28
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7