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

• ChemBase编号: 557834
• 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(C(=O)NC(C)C)cn(c1)CC1CCCCC1
• Canonical SMILES: CC(NC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N1CC2CC1CC2)C
• InChI: InChI=1S/C23H33N3O3/c1-15(2)24-22(28)19-13-25(11-16-6-4-3-5-7-16)14-20(21(19)27)23(29)26-12-17-8-9-18(26)10-17/h13-18H,3-12H2,1-2H3,(H,24,28)
• InChIKey: GCZFGXQQOSOTHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3771515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.577667
• LogD (pH = 7.4): 2.5776682
• Log P: 2.5776682
• 摩尔折射率: 112.8588 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: -5.59
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4