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

• ChemBase编号: 520161
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: c1(C(=O)N2C3CC(C2)(CC(C3)(C)C)C)c(=O)c(cn(c1)CCc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C26H33N3O3/c1-25(2)12-19-13-26(3,16-25)17-29(19)24(32)21-15-28(11-10-18-8-6-5-7-9-18)14-20(22(21)30)23(31)27-4/h5-9,14-15,19H,10-13,16-17H2,1-4H3,(H,27,31)
• InChIKey: WDYDBIZDKSCSRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-oxo-1-(2-phenylethyl)-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-methyl-4-oxo-1-(2-phenylethyl)-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}pyridine-3-carboxamide
• 别名: N-methyl-4-oxo-1-(2-phenylethyl)-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: 15.363906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1127696
• LogD (pH = 7.4): 3.112772
• Log P: 3.112772
• 摩尔折射率: 125.3368 cm^3
• 极化性: 48.03952 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: 2.18
• LOG S: -6.29
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5