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

• ChemBase编号: 771215
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)c2c(N(C)C)cccc2)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)c1ccccc1N(C)C
• InChI: InChI=1S/C21H24N2O4/c1-22(2)18-10-6-4-9-15(18)20(24)23-12-16(17(13-23)21(25)26)14-8-5-7-11-19(14)27-3/h4-11,16-17H,12-13H2,1-3H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: XWQBWDUOXUDQES-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2341914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2016243
• LogD (pH = 7.4): -0.516797
• Log P: 2.3764956
• 摩尔折射率: 104.0151 cm^3
• 极化性: 39.094227 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.39
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5