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

• ChemBase编号: 460551
• 分子式: C19H19N7O3
• 平均质量: 393.39926
• 单一同位素质量: 393.1549375
• SMILES: n1(nnnc1)c1cc(NC(=O)[C@H]2N(C(=O)COc3cnccc3)CCC2)ccc1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)COc1cccnc1)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C19H19N7O3/c27-18(12-29-16-6-2-8-20-11-16)25-9-3-7-17(25)19(28)22-14-4-1-5-15(10-14)26-13-21-23-24-26/h1-2,4-6,8,10-11,13,17H,3,7,9,12H2,(H,22,28)/t17-/m0/s1
• InChIKey: QVYJWDXBLYVLFN-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.126131
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.21809849
• LogD (pH = 7.4): 0.28284916
• Log P: 0.28375825
• 摩尔折射率: 106.6476 cm^3
• 极化性: 39.65028 Å^3
• 极化表面积: 115.13 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: 7
• 质子供体: 1
• Log P: -0.13
• LOG S: -3.27
• 极化表面积: 115.13 Å^2
• 可自由旋转的化学键: 6