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

• ChemBase编号: 567514
• 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)NC1C2CC3CC1CC(C2)C3
• Canonical SMILES: CCN(Cc1ccc(c(=O)[nH]1)C(=O)NC1C2CC3CC1CC(C2)C3)Cc1ccccc1
• InChI: InChI=1S/C26H33N3O2/c1-2-29(15-17-6-4-3-5-7-17)16-22-8-9-23(25(30)27-22)26(31)28-24-20-11-18-10-19(13-20)14-21(24)12-18/h3-9,18-21,24H,2,10-16H2,1H3,(H,27,30)(H,28,31)
• InChIKey: JSTLSEUSNGTAHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.171571
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7508872
• LogD (pH = 7.4): 2.5030305
• Log P: 3.1418314
• 摩尔折射率: 124.7395 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: -5.31
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6