N-ethyl-1-(2-methylpropyl)-4-oxo-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 853695
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: c1(C(=O)N2C3CC(C2)(CC(C3)(C)C)C)c(=O)c(cn(c1)CC(C)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C23H35N3O3/c1-7-24-20(28)17-11-25(10-15(2)3)12-18(19(17)27)21(29)26-14-23(6)9-16(26)8-22(4,5)13-23/h11-12,15-16H,7-10,13-14H2,1-6H3,(H,24,28)
• InChIKey: DAPVVKKUSZOENJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(2-methylpropyl)-4-oxo-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-ethyl-1-(2-methylpropyl)-4-oxo-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}pyridine-3-carboxamide
• 别名: N-ethyl-1-isobutyl-4-oxo-5-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.327177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7007465
• LogD (pH = 7.4): 2.7007487
• Log P: 2.7007487
• 摩尔折射率: 114.462 cm^3
• 极化性: 44.05145 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: 2.07
• LOG S: -5.49
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3