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

• ChemBase编号: 421106
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: c1(c(=O)[nH]c(cc1)CN(C1CCCCC1)C)C(=O)NC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: CN(C1CCCCC1)Cc1ccc(c(=O)[nH]1)C(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C24H35N3O2/c1-27(20-5-3-2-4-6-20)15-19-7-8-21(22(28)25-19)23(29)26-24-12-16-9-17(13-24)11-18(10-16)14-24/h7-8,16-18,20H,2-6,9-15H2,1H3,(H,25,28)(H,26,29)
• InChIKey: IJGZAAGQYXQIGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.217173
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.35017616
• LogD (pH = 7.4): 1.300549
• Log P: 2.5371966
• 摩尔折射率: 116.5591 cm^3
• 极化性: 44.748344 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 3.25
• LOG S: -5.05
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5