(3S,4R)-1-(2-methoxy-5-methylbenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 381275
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: N1(C(=O)c2c(ccc(c2)C)OC)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cc(C)ccc1OC
• InChI: InChI=1S/C21H23NO5/c1-13-8-9-19(27-3)15(10-13)20(23)22-11-16(17(12-22)21(24)25)14-6-4-5-7-18(14)26-2/h4-10,16-17H,11-12H2,1-3H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: IAOBKVKRAXNWTI-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-methoxy-5-methylbenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2-methoxy-5-methylbenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2-methoxy-5-methylbenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.009542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2522182
• LogD (pH = 7.4): -0.40102935
• Log P: 2.7525434
• 摩尔折射率: 101.0909 cm^3
• 极化性: 38.56534 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.1
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5