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

• ChemBase编号: 475602
• 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)C(C)C)C(=O)NCC1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CC2CC1CC2)C(C)C)NCC1CCCCC1
• InChI: InChI=1S/C23H33N3O3/c1-15(2)25-13-19(22(28)24-11-16-6-4-3-5-7-16)21(27)20(14-25)23(29)26-12-17-8-9-18(26)10-17/h13-18H,3-12H2,1-2H3,(H,24,28)
• InChIKey: AGTCNKZFKNUPBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.465112
• 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: -5.85
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4