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

• ChemBase编号: 776370
• 分子式: C25H39N3O4
• 平均质量: 445.59486
• 单一同位素质量: 445.29405674
• SMILES: c1(C(=O)N2C3CC(C2)(CC(C3)(C)C)C)c(=O)c(cn(c1)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C25H39N3O4/c1-17(2)7-9-27-13-19(22(30)26-8-10-32-6)21(29)20(14-27)23(31)28-16-25(5)12-18(28)11-24(3,4)15-25/h13-14,17-18H,7-12,15-16H2,1-6H3,(H,26,30)
• InChIKey: DXRKULYOZXKAEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-(3-methylbutyl)-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-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}pyridine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1-(3-methylbutyl)-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: 15.218523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.663578
• LogD (pH = 7.4): 2.6635802
• Log P: 2.6635802
• 摩尔折射率: 125.4349 cm^3
• 极化性: 48.434273 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -5.48
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6