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

• ChemBase编号: 760954
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: [C@@H]1([C@H](c2c(OC)cccc2)CN(C1)Cc1c(c(c(cn1)C)OC)C)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1ncc(c(c1C)OC)C
• InChI: InChI=1S/C21H26N2O4/c1-13-9-22-18(14(2)20(13)27-4)12-23-10-16(17(11-23)21(24)25)15-7-5-6-8-19(15)26-3/h5-9,16-17H,10-12H2,1-4H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: FVDCJXCPTZIFGN-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9251578
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.072478406
• LogD (pH = 7.4): 0.072879985
• Log P: 0.09711316
• 摩尔折射率: 103.1239 cm^3
• 极化性: 39.94687 Å^3
• 极化表面积: 71.89 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: 1
• Log P: 2.68
• LOG S: -6.26
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6