N5-[2-(cyclohex-1-en-1-yl)ethyl]-N3-methyl-N3-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 494374
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCC1=CCCCC1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NCCC1=CCCCC1)C(C)C)C)C
• InChI: InChI=1S/C23H35N3O3/c1-16(2)13-25(5)23(29)20-15-26(17(3)4)14-19(21(20)27)22(28)24-12-11-18-9-7-6-8-10-18/h9,14-17H,6-8,10-13H2,1-5H3,(H,24,28)
• InChIKey: KXRKBILFUFBLAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-[2-(cyclohex-1-en-1-yl)ethyl]-N3-methyl-N3-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-[2-(cyclohex-1-en-1-yl)ethyl]-1-isopropyl-N3-methyl-N3-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N'-[2-(1-cyclohexen-1-yl)ethyl]-N-isobutyl-1-isopropyl-N-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.596926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.981433
• LogD (pH = 7.4): 2.9814336
• Log P: 2.9814336
• 摩尔折射率: 117.5788 cm^3
• 极化性: 44.534657 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -6.12
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6