(2S)-1-[3-(pyridin-3-yl)propanoyl]-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 590766
• 分子式: C20H21N7O2
• 平均质量: 391.42644
• 单一同位素质量: 391.17567295
• SMILES: n1(nnnc1)c1cc(NC(=O)[C@H]2N(C(=O)CCc3cnccc3)CCC2)ccc1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)CCc1cccnc1)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C20H21N7O2/c28-19(9-8-15-4-2-10-21-13-15)26-11-3-7-18(26)20(29)23-16-5-1-6-17(12-16)27-14-22-24-25-27/h1-2,4-6,10,12-14,18H,3,7-9,11H2,(H,23,29)/t18-/m0/s1
• InChIKey: PZSSAZHCFMQYQS-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.126385
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.95385146
• LogD (pH = 7.4): 1.0444402
• Log P: 1.0457631
• 摩尔折射率: 110.0084 cm^3
• 极化性: 40.779903 Å^3
• 极化表面积: 105.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.23
• 极化表面积: 105.9 Å^2
• 可自由旋转的化学键: 6