N-(adamantan-1-yl)-1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 840853
• 分子式: C27H33ClN2O3
• 平均质量: 469.01552
• 单一同位素质量: 468.21797061
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(Cl)cccc1)COC)C(=O)NC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: COCc1c(C(=O)NC23CC4CC(C3)CC(C2)C4)c(=O)cc(n1CCc1ccccc1Cl)C
• InChI: InChI=1S/C27H33ClN2O3/c1-17-9-24(31)25(23(16-33-2)30(17)8-7-21-5-3-4-6-22(21)28)26(32)29-27-13-18-10-19(14-27)12-20(11-18)15-27/h3-6,9,18-20H,7-8,10-16H2,1-2H3,(H,29,32)
• InChIKey: BTKXYRTWAURYKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-yl)-1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(adamantan-1-yl)-1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-4-oxopyridine-3-carboxamide
• 别名: N-1-adamantyl-1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.582638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3697224
• LogD (pH = 7.4): 4.3697233
• Log P: 4.3697233
• 摩尔折射率: 133.4266 cm^3
• 极化性: 50.503426 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.78
• LOG S: -5.96
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6