(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 399494
• 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)Cc1cc(cc(c1)OC)OC)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C21H25NO5/c1-25-16-6-4-5-15(9-16)19-12-22(13-20(19)21(23)24)11-14-7-17(26-2)10-18(8-14)27-3/h4-10,19-20H,11-13H2,1-3H3,(H,23,24)/t19-,20+/m0/s1
• InChIKey: KYARQCHFPZOTMD-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(3,5-dimethoxybenzyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9067864
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.0064245863
• LogD (pH = 7.4): -0.012423481
• Log P: -0.005988928
• 摩尔折射率: 102.1838 cm^3
• 极化性: 39.83357 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