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

• ChemBase编号: 426717
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(c(=O)[nH]c(cc1)CN(CC(=C)C)CC)C(=O)NC1C2CC3CC1CC(C2)C3
• Canonical SMILES: CCN(Cc1ccc(c(=O)[nH]1)C(=O)NC1C2CC3CC1CC(C2)C3)CC(=C)C
• InChI: InChI=1S/C23H33N3O2/c1-4-26(12-14(2)3)13-19-5-6-20(22(27)24-19)23(28)25-21-17-8-15-7-16(10-17)11-18(21)9-15/h5-6,15-18,21H,2,4,7-13H2,1,3H3,(H,24,27)(H,25,28)
• InChIKey: CJVNZCMSZUXMNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.173255
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.09353779
• LogD (pH = 7.4): 1.6711808
• Log P: 2.3919694
• 摩尔折射率: 113.5716 cm^3
• 极化性: 43.394905 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: 2.92
• LOG S: -4.46
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6