(3S,4R)-4-(2-methylphenyl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 790542
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)C(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C20H19N5O3/c1-12-6-2-3-7-13(12)16-10-25(11-17(16)20(27)28)19(26)15-9-5-4-8-14(15)18-21-23-24-22-18/h2-9,16-17H,10-11H2,1H3,(H,27,28)(H,21,22,23,24)/t16-,17+/m0/s1
• InChIKey: JZHVYFNSWMJWBG-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methylphenyl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methylphenyl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methylphenyl)-1-[2-(1H-tetrazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8257387
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.23529647
• LogD (pH = 7.4): -2.3400462
• Log P: 2.348446
• 摩尔折射率: 115.5267 cm^3
• 极化性: 38.873188 Å^3
• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.26
• LOG S: -3.03
• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 4