N-(adamantan-2-ylmethyl)-5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 349893
• 分子式: C28H41N3O3
• 平均质量: 467.64344
• 单一同位素质量: 467.31479219
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC1C2CC3CC1CC(C2)C3)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCC2C3CC4CC2CC(C3)C4)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C28H41N3O3/c1-18(2)15-30-16-24(26(32)25(17-30)28(34)31-7-5-3-4-6-8-31)27(33)29-14-23-21-10-19-9-20(12-21)13-22(23)11-19/h16-23H,3-15H2,1-2H3,(H,29,33)
• InChIKey: LYTBAFKBUJGPNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-2-ylmethyl)-5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(adamantan-2-ylmethyl)-5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: N-(2-adamantylmethyl)-5-(1-azepanylcarbonyl)-1-isobutyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.533539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7625735
• LogD (pH = 7.4): 3.7625744
• Log P: 3.7625747
• 摩尔折射率: 134.2164 cm^3
• 极化性: 51.799244 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 3.51
• LOG S: -6.49
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5