(2S)-1-(6-methoxypyridine-3-carbonyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 601182
• 分子式: C19H19N7O3
• 平均质量: 393.39926
• 单一同位素质量: 393.1549375
• SMILES: N1(C(=O)c2cnc(cc2)OC)[C@H](C(=O)Nc2cc(n3nnnc3)ccc2)CCC1
• Canonical SMILES: COc1ccc(cn1)C(=O)N1CCC[C@H]1C(=O)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C19H19N7O3/c1-29-17-8-7-13(11-20-17)19(28)25-9-3-6-16(25)18(27)22-14-4-2-5-15(10-14)26-12-21-23-24-26/h2,4-5,7-8,10-12,16H,3,6,9H2,1H3,(H,22,27)/t16-/m0/s1
• InChIKey: FWZKOEBXPWKKBQ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(6-methoxypyridine-3-carbonyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(6-methoxypyridine-3-carbonyl)-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(6-methoxypyridin-3-yl)carbonyl]-N-[3-(1H-tetrazol-1-yl)phenyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.119697
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0577847
• LogD (pH = 7.4): 1.0578142
• Log P: 1.0578154
• 摩尔折射率: 108.1327 cm^3
• 极化性: 39.443684 Å^3
• 极化表面积: 115.13 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: 1
• Log P: 0.22
• LOG S: -3.57
• 极化表面积: 115.13 Å^2
• 可自由旋转的化学键: 5