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

• ChemBase编号: 468517
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1ccc(c2nn[nH]n2)cc1)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)Cc1ccc(cc1)c1nn[nH]n1
• InChI: InChI=1S/C18H18N6O2/c25-18(26)15-11-24(10-14(15)16-3-1-2-8-19-16)9-12-4-6-13(7-5-12)17-20-22-23-21-17/h1-8,14-15H,9-11H2,(H,25,26)(H,20,21,22,23)/t14-,15-/m1/s1
• InChIKey: LCETZBISSCCYCR-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3707988
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.7322551
• LogD (pH = 7.4): -0.999903
• Log P: -0.73467684
• 摩尔折射率: 107.5246 cm^3
• 极化性: 36.716434 Å^3
• 极化表面积: 107.89 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: 7
• 质子供体: 2
• Log P: 1.0
• LOG S: -3.38
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 5