5-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-1-cyclohexyl-N-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 586214
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(C(=O)N2C3CC(C2)CC3)c(=O)c(cn(c1)C1CCCCC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)N1CC2CC1CC2)C1CCCCC1)C
• InChI: InChI=1S/C23H33N3O3/c1-15(2)11-24-22(28)19-13-25(17-6-4-3-5-7-17)14-20(21(19)27)23(29)26-12-16-8-9-18(26)10-16/h13-18H,3-12H2,1-2H3,(H,24,28)
• InChIKey: FSYSUCOOYJIGPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-1-cyclohexyl-N-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-1-cyclohexyl-N-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: 5-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-1-cyclohexyl-N-isobutyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.465889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7335744
• LogD (pH = 7.4): 2.7335756
• Log P: 2.7335756
• 摩尔折射率: 112.7048 cm^3
• 极化性: 43.32698 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -6.01
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4