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

• ChemBase编号: 775950
• 分子式: C20H23NO5
• 平均质量: 357.40032
• 单一同位素质量: 357.15762284
• SMILES: [C@@H]1([C@H](c2c(OC)cccc2)CN(C1)Cc1cc(c(cc1)OC)O)C(=O)O
• Canonical SMILES: COc1ccc(cc1O)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1OC
• InChI: InChI=1S/C20H23NO5/c1-25-18-6-4-3-5-14(18)15-11-21(12-16(15)20(23)24)10-13-7-8-19(26-2)17(22)9-13/h3-9,15-16,22H,10-12H2,1-2H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: WVVKTNCGBVBCGP-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.01389
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.15192497
• LogD (pH = 7.4): -0.16496731
• Log P: -0.15151992
• 摩尔折射率: 97.7015 cm^3
• 极化性: 37.92597 Å^3
• 极化表面积: 79.23 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: 2
• Log P: 1.95
• LOG S: -5.54
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 6