1-cyclohexyl-N3-(cyclopropylmethyl)-N5-methyl-4-oxo-N3-propyl-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 415610
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1cn(cc(c1=O)C(=O)NC)C1CCCCC1)CC1CC1
• InChI: InChI=1S/C21H31N3O3/c1-3-11-23(12-15-9-10-15)21(27)18-14-24(16-7-5-4-6-8-16)13-17(19(18)25)20(26)22-2/h13-16H,3-12H2,1-2H3,(H,22,26)
• InChIKey: DADQSSWIUGWRDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N3-(cyclopropylmethyl)-N5-methyl-4-oxo-N3-propyl-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclohexyl-N3-(cyclopropylmethyl)-N5-methyl-4-oxo-N3-propylpyridine-3,5-dicarboxamide
• 别名: 1-cyclohexyl-N-(cyclopropylmethyl)-N'-methyl-4-oxo-N-propyl-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.612294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3476055
• LogD (pH = 7.4): 2.347607
• Log P: 2.347607
• 摩尔折射率: 105.623 cm^3
• 极化性: 40.373936 Å^3
• 极化表面积: 69.72 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: 1.08
• LOG S: -4.91
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5