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

• ChemBase编号: 795538
• 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)CCc1cc(Cl)ccc1)COC)C(=O)NC1C2CC3CC1CC(C2)C3
• Canonical SMILES: COCc1c(C(=O)NC2C3CC4CC2CC(C3)C4)c(=O)cc(n1CCc1cccc(c1)Cl)C
• InChI: InChI=1S/C27H33ClN2O3/c1-16-8-24(31)25(23(15-33-2)30(16)7-6-17-4-3-5-22(28)14-17)27(32)29-26-20-10-18-9-19(12-20)13-21(26)11-18/h3-5,8,14,18-21,26H,6-7,9-13,15H2,1-2H3,(H,29,32)
• InChIKey: OFKSVVXBIFIRDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.667493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4541183
• LogD (pH = 7.4): 4.4541197
• Log P: 4.4541197
• 摩尔折射率: 133.26 cm^3
• 极化性: 50.50273 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: -6.74
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6