N3-(adamantan-1-yl)-N5-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 356353
• 分子式: C25H37N3O4
• 平均质量: 443.57898
• 单一同位素质量: 443.27840668
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCCOC)C(=O)NC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: COCCNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C25H37N3O4/c1-16(2)4-6-28-14-20(23(30)26-5-7-32-3)22(29)21(15-28)24(31)27-25-11-17-8-18(12-25)10-19(9-17)13-25/h14-19H,4-13H2,1-3H3,(H,26,30)(H,27,31)
• InChIKey: HHAYTEJFSONWNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(adamantan-1-yl)-N5-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(adamantan-1-yl)-N5-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-1-adamantyl-N'-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.828116
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3201008
• LogD (pH = 7.4): 2.3201017
• Log P: 2.3201017
• 摩尔折射率: 123.58 cm^3
• 极化性: 47.7113 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -6.27
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7