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

• ChemBase编号: 642362
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1ccccc1)C)C(=O)NC1C2CC3CC1CC(C2)C3
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NC1C2CC3CC1CC(C2)C3)Cc1ccccc1
• InChI: InChI=1S/C25H31N3O2/c1-28(14-16-5-3-2-4-6-16)15-21-7-8-22(24(29)26-21)25(30)27-23-19-10-17-9-18(12-19)13-20(23)11-17/h2-8,17-20,23H,9-15H2,1H3,(H,26,29)(H,27,30)
• InChIKey: BATCCVLRBAYAMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.170392
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6544097
• LogD (pH = 7.4): 2.3425953
• Log P: 2.7850235
• 摩尔折射率: 119.9909 cm^3
• 极化性: 45.86475 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.89
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6