1-(2-methylpropyl)-5-oxo-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyrrolidine-3-carboxamide

• ChemBase编号: 441071
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(C(=O)CC(C(=O)N[C@H]2CC[C@H](n3cnnc3)CC2)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)N[C@@H]1CC[C@H](CC1)n1cnnc1)C
• InChI: InChI=1S/C17H27N5O2/c1-12(2)8-21-9-13(7-16(21)23)17(24)20-14-3-5-15(6-4-14)22-10-18-19-11-22/h10-15H,3-9H2,1-2H3,(H,20,24)/t13?,14-,15-
• InChIKey: NAZMGEJHLKWMAZ-NJIVVBIYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-5-oxo-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-methylpropyl)-5-oxo-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]pyrrolidine-3-carboxamide
• 别名: 1-isobutyl-5-oxo-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.427089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26737764
• LogD (pH = 7.4): -0.26711866
• Log P: -0.26711535
• 摩尔折射率: 92.2517 cm^3
• 极化性: 34.804123 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.76
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5