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

• ChemBase编号: 547681
• 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(CC(=C)C)CC)C(=O)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: CCN(Cc1ccc(c(=O)[nH]1)C(=O)NCC1C2CC3CC1CC(C2)C3)CC(=C)C
• InChI: InChI=1S/C24H35N3O2/c1-4-27(13-15(2)3)14-20-5-6-21(24(29)26-20)23(28)25-12-22-18-8-16-7-17(10-18)11-19(22)9-16/h5-6,16-19,22H,2,4,7-14H2,1,3H3,(H,25,28)(H,26,29)
• InChIKey: RJKORZYNKZZOPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-2-ylmethyl)-6-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(adamantan-2-ylmethyl)-6-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(2-adamantylmethyl)-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: 10.173334
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.065567784
• LogD (pH = 7.4): 1.8302863
• Log P: 2.5510745
• 摩尔折射率: 118.4564 cm^3
• 极化性: 45.237606 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.85
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 7