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

• ChemBase编号: 356486
• 分子式: C30H45N3O3
• 平均质量: 495.6966
• 单一同位素质量: 495.34609232
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)N(CCC12CC3CC(C2)CC(C1)C3)C)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)N(CCC23CC4CC(C3)CC(C2)C4)C)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C30H45N3O3/c1-4-21(2)33-19-25(27(34)26(20-33)29(36)32-10-7-5-6-8-11-32)28(35)31(3)12-9-30-16-22-13-23(17-30)15-24(14-22)18-30/h19-24H,4-18H2,1-3H3
• InChIKey: WPEYNTGCKMQRFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(adamantan-1-yl)ethyl]-5-(azepane-1-carbonyl)-1-(butan-2-yl)-N-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(adamantan-1-yl)ethyl]-5-(azepane-1-carbonyl)-N-methyl-4-oxo-1-(sec-butyl)pyridine-3-carboxamide
• 别名: N-[2-(1-adamantyl)ethyl]-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): 4.417495
• LogD (pH = 7.4): 4.4174957
• Log P: 4.4174957
• 摩尔折射率: 143.6648 cm^3
• 极化性: 55.480747 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 2.87
• LOG S: -6.23
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 6