N3-(cyclohexylmethyl)-N5-(2,3-dihydro-1H-inden-2-yl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 649788
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC1CCCCC1)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: CC(n1cc(C(=O)NCC2CCCCC2)c(=O)c(c1)C(=O)NC1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C26H33N3O3/c1-17(2)29-15-22(25(31)27-14-18-8-4-3-5-9-18)24(30)23(16-29)26(32)28-21-12-19-10-6-7-11-20(19)13-21/h6-7,10-11,15-18,21H,3-5,8-9,12-14H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: HJPAGKJHQGJRTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(cyclohexylmethyl)-N5-(2,3-dihydro-1H-inden-2-yl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(cyclohexylmethyl)-N5-(2,3-dihydro-1H-inden-2-yl)-1-isopropyl-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(cyclohexylmethyl)-N'-(2,3-dihydro-1H-inden-2-yl)-1-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.920462
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6652083
• LogD (pH = 7.4): 3.6652088
• Log P: 3.6652088
• 摩尔折射率: 125.7573 cm^3
• 极化性: 48.112686 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 2.8
• LOG S: -7.87
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5