1-cyclopentyl-5-oxo-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 366576
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c1(nc(on1)CNC(=O)C1CN(C(=O)C1)C1CCCC1)c1ncccn1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C17H20N6O3/c24-14-8-11(10-23(14)12-4-1-2-5-12)17(25)20-9-13-21-16(22-26-13)15-18-6-3-7-19-15/h3,6-7,11-12H,1-2,4-5,8-10H2,(H,20,25)
• InChIKey: LOQRDLYKUDEYIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-oxo-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-5-oxo-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-5-oxo-N-{[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]methyl}-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.532416
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.64288926
• LogD (pH = 7.4): 0.6428865
• Log P: 0.64288944
• 摩尔折射率: 113.2786 cm^3
• 极化性: 34.614033 Å^3
• 极化表面积: 114.11 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: -0.33
• LOG S: -2.83
• 极化表面积: 114.11 Å^2
• 可自由旋转的化学键: 5