(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 713768
• 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)Cc1cc(cc(c1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(cc(c1)OC)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1OC
• InChI: InChI=1S/C21H25NO5/c1-25-15-8-14(9-16(10-15)26-2)11-22-12-18(19(13-22)21(23)24)17-6-4-5-7-20(17)27-3/h4-10,18-19H,11-13H2,1-3H3,(H,23,24)/t18-,19+/m0/s1
• InChIKey: NNMQAABGBBQKOC-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(3,5-dimethoxybenzyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9107864
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.0064395163
• LogD (pH = 7.4): -0.012323567
• Log P: -0.0059950626
• 摩尔折射率: 102.1838 cm^3
• 极化性: 39.83372 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