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

• ChemBase编号: 608326
• 分子式: C18H16N6O3
• 平均质量: 364.35804
• 单一同位素质量: 364.1283884
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)C(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C18H16N6O3/c25-17(13-6-2-1-5-12(13)16-20-22-23-21-16)24-9-14(15(10-24)18(26)27)11-4-3-7-19-8-11/h1-8,14-15H,9-10H2,(H,26,27)(H,20,21,22,23)/t14-,15+/m0/s1
• InChIKey: BMNOPIFKXPAWBY-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5877283
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1367333
• LogD (pH = 7.4): -4.1274405
• Log P: -0.57440794
• 摩尔折射率: 108.3286 cm^3
• 极化性: 36.243473 Å^3
• 极化表面积: 124.96 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: 7
• 质子供体: 2
• Log P: -0.69
• LOG S: -1.28
• 极化表面积: 124.96 Å^2
• 可自由旋转的化学键: 4