(2S)-1-acetyl-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 318025
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: n1c(noc1CN(C(=O)[C@H]1N(C(=O)C)CCC1)C)c1ncccc1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C16H19N5O3/c1-11(22)21-9-5-7-13(21)16(23)20(2)10-14-18-15(19-24-14)12-6-3-4-8-17-12/h3-4,6,8,13H,5,7,9-10H2,1-2H3/t13-/m0/s1
• InChIKey: APASSTDRORRQGI-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-acetyl-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-acetyl-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-acetyl-N-methyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 19.98207
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.46699128
• LogD (pH = 7.4): 0.4669913
• Log P: 0.4669913
• 摩尔折射率: 96.6837 cm^3
• 极化性: 33.14691 Å^3
• 极化表面积: 92.43 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: 0
• Log P: -0.35
• LOG S: -2.61
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 4