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

• ChemBase编号: 561089
• 分子式: C24H37N3O4
• 平均质量: 431.56828
• 单一同位素质量: 431.27840668
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)CC1CCCCC1)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: CC(NC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NC1CCOC(C1)(C)C)C
• InChI: InChI=1S/C24H37N3O4/c1-16(2)25-22(29)19-14-27(13-17-8-6-5-7-9-17)15-20(21(19)28)23(30)26-18-10-11-31-24(3,4)12-18/h14-18H,5-13H2,1-4H3,(H,25,29)(H,26,30)
• InChIKey: OJPCEGQBJBHTSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.957309
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.210756
• LogD (pH = 7.4): 2.2107568
• Log P: 2.2107568
• 摩尔折射率: 120.9424 cm^3
• 极化性: 46.59631 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -6.47
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 5