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

• ChemBase编号: 623182
• 分子式: C29H43N3O3
• 平均质量: 481.67002
• 单一同位素质量: 481.33044225
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)N(CC12CC3CC(C2)CC(C1)C3)C)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)N(CC23CC4CC(C3)CC(C2)C4)C)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C29H43N3O3/c1-4-20(2)32-17-24(26(33)25(18-32)28(35)31-9-7-5-6-8-10-31)27(34)30(3)19-29-14-21-11-22(15-29)13-23(12-21)16-29/h17-18,20-23H,4-16,19H2,1-3H3
• InChIKey: VYOLANXWJJHYEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-ylmethyl)-5-(azepane-1-carbonyl)-1-(butan-2-yl)-N-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(adamantan-1-ylmethyl)-5-(azepane-1-carbonyl)-N-methyl-4-oxo-1-(sec-butyl)pyridine-3-carboxamide
• 别名: N-(1-adamantylmethyl)-5-(1-azepanylcarbonyl)-1-sec-butyl-N-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.128833
• LogD (pH = 7.4): 4.1288347
• Log P: 4.1288347
• 摩尔折射率: 138.9098 cm^3
• 极化性: 53.6398 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 2.34
• LOG S: -5.01
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 5