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

• ChemBase编号: 787352
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C17H16N6O2/c24-16(25)15-11-22(10-14(15)12-6-8-18-9-7-12)17-19-20-21-23(17)13-4-2-1-3-5-13/h1-9,14-15H,10-11H2,(H,24,25)/t14-,15+/m0/s1
• InChIKey: CRKQHZZBLVWYSF-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7484803
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.34317592
• LogD (pH = 7.4): -1.230582
• Log P: 0.87399113
• 摩尔折射率: 92.9314 cm^3
• 极化性: 34.496593 Å^3
• 极化表面积: 97.03 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: 1
• Log P: 0.95
• LOG S: -0.77
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4