(3S,4R)-4-(2-methylphenyl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 468974
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: N1(C(=O)c2cn3c(nnn3)cc2)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C18H17N5O3/c1-11-4-2-3-5-13(11)14-9-22(10-15(14)18(25)26)17(24)12-6-7-16-19-20-21-23(16)8-12/h2-8,14-15H,9-10H2,1H3,(H,25,26)/t14-,15+/m0/s1
• InChIKey: AYYBHVPKTDSCQO-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methylphenyl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methylphenyl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methylphenyl)-1-(tetrazolo[1,5-a]pyridin-6-ylcarbonyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.838377
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.23242748
• LogD (pH = 7.4): -1.3467672
• Log P: 1.8975726
• 摩尔折射率: 106.2573 cm^3
• 极化性: 34.782875 Å^3
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.17
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 3