(3S,4R)-4-(2-methoxyphenyl)-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 449198
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: [C@@H]1([C@H](c2c(OC)cccc2)CN(C1)Cc1ccc(c2nn[nH]n2)cc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1ccc(cc1)c1nn[nH]n1
• InChI: InChI=1S/C20H21N5O3/c1-28-18-5-3-2-4-15(18)16-11-25(12-17(16)20(26)27)10-13-6-8-14(9-7-13)19-21-23-24-22-19/h2-9,16-17H,10-12H2,1H3,(H,26,27)(H,21,22,23,24)/t16-,17+/m0/s1
• InChIKey: SQKGUEGYGKBTEZ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methoxyphenyl)-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methoxyphenyl)-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methoxyphenyl)-1-[4-(2H-tetrazol-5-yl)benzyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4325292
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.07384411
• LogD (pH = 7.4): -0.19208664
• Log P: 0.07083214
• 摩尔折射率: 116.6196 cm^3
• 极化性: 40.130054 Å^3
• 极化表面积: 104.23 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: 7
• 质子供体: 2
• Log P: 2.41
• LOG S: -6.09
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 6