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

• ChemBase编号: 489458
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: c1(c(=O)[nH]c(cc1)CN(CCCC)C)C(=O)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: CCCCN(Cc1ccc(c(=O)[nH]1)C(=O)NCC1C2CC3CC1CC(C2)C3)C
• InChI: InChI=1S/C23H35N3O2/c1-3-4-7-26(2)14-19-5-6-20(23(28)25-19)22(27)24-13-21-17-9-15-8-16(11-17)12-18(21)10-15/h5-6,15-18,21H,3-4,7-14H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: UWNHWUOIRCILPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.186147
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2433176
• LogD (pH = 7.4): 1.5207547
• Log P: 2.4182723
• 摩尔折射率: 114.1367 cm^3
• 极化性: 43.63556 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: 3.43
• LOG S: -4.9
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6