5-{4-azatricyclo[4.3.1.13,8]undecane-4-carbonyl}-1-cyclohexyl-N-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 707414
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: c1(C(=O)N2C3CC4CC(C2)CC(C3)C4)c(=O)c(cn(c1)C1CCCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)N1CC2CC3CC1CC(C2)C3)C1CCCCC1
• InChI: InChI=1S/C24H33N3O3/c1-25-23(29)20-13-26(18-5-3-2-4-6-18)14-21(22(20)28)24(30)27-12-17-8-15-7-16(9-17)11-19(27)10-15/h13-19H,2-12H2,1H3,(H,25,29)
• InChIKey: ZXRAWQGROIFALG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-azatricyclo[4.3.1.1^3,^8]undecane-4-carbonyl}-1-cyclohexyl-N-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-{4-azatricyclo[4.3.1.1^3,^8]undecane-4-carbonyl}-1-cyclohexyl-N-methyl-4-oxopyridine-3-carboxamide
• 别名: 5-(4-azatricyclo[4.3.1.1~3,8~]undec-4-ylcarbonyl)-1-cyclohexyl-N-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.473144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4887185
• LogD (pH = 7.4): 2.488722
• Log P: 2.488722
• 摩尔折射率: 115.4576 cm^3
• 极化性: 44.441673 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -5.33
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3