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

• ChemBase编号: 818162
• 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](c2c(OC)cccc2)CN(C1)Cc1c(c(OC)ccc1)OC)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C21H25NO5/c1-25-18-9-5-4-8-15(18)16-12-22(13-17(16)21(23)24)11-14-7-6-10-19(26-2)20(14)27-3/h4-10,16-17H,11-13H2,1-3H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: TXTCIJUBABPXOK-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0471575
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.0063457955
• LogD (pH = 7.4): -0.013973755
• Log P: -0.0057267277
• 摩尔折射率: 102.1838 cm^3
• 极化性: 39.83542 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: 2.71
• LOG S: -6.29
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7