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

• ChemBase编号: 362346
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: [C@@H]1([C@H](c2cc(OC)ccc2)CN(C1)Cc1cc(c(cc1)OC)C)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C21H25NO4/c1-14-9-15(7-8-20(14)26-3)11-22-12-18(19(13-22)21(23)24)16-5-4-6-17(10-16)25-2/h4-10,18-19H,11-13H2,1-3H3,(H,23,24)/t18-,19+/m0/s1
• InChIKey: FFRLDTWHRUJCGE-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2778635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.663431
• LogD (pH = 7.4): 0.6629521
• Log P: 0.664831
• 摩尔折射率: 100.7618 cm^3
• 极化性: 39.07429 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -6.72
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6