N-(adamantan-1-yl)-6-{[benzyl(ethyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 828058
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1ccccc1)CC)C(=O)NC12CC3CC(C2)CC(C1)C3
• Canonical SMILES: CCN(Cc1ccc(c(=O)[nH]1)C(=O)NC12CC3CC(C2)CC(C1)C3)Cc1ccccc1
• InChI: InChI=1S/C26H33N3O2/c1-2-29(16-18-6-4-3-5-7-18)17-22-8-9-23(24(30)27-22)25(31)28-26-13-19-10-20(14-26)12-21(11-19)15-26/h3-9,19-21H,2,10-17H2,1H3,(H,27,30)(H,28,31)
• InChIKey: FKKBGRHQBKEZET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-yl)-6-{[benzyl(ethyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(adamantan-1-yl)-6-{[benzyl(ethyl)amino]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-1-adamantyl-6-{[benzyl(ethyl)amino]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.17151
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6664911
• LogD (pH = 7.4): 2.4186342
• Log P: 3.0574353
• 摩尔折射率: 124.9061 cm^3
• 极化性: 47.70812 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -5.23
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6