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

• ChemBase编号: 345552
• 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)C)C(=O)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: CN(Cc1ccccc1)Cc1ccc(c(=O)[nH]1)C(=O)NCC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C26H33N3O2/c1-29(15-17-5-3-2-4-6-17)16-22-7-8-23(26(31)28-22)25(30)27-14-24-20-10-18-9-19(12-20)13-21(24)11-18/h2-8,18-21,24H,9-16H2,1H3,(H,27,30)(H,28,31)
• InChIKey: VFJPAXOOIZRONW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.170472
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.81351537
• LogD (pH = 7.4): 2.5017009
• Log P: 2.9441288
• 摩尔折射率: 124.8757 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: 3.22
• LOG S: -5.28
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 7