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

• ChemBase编号: 434681
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC1CC1)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1cn(cc(c1=O)C(=O)NC1CC1)C1CCCCC1)CC1CC1
• InChI: InChI=1S/C23H33N3O3/c1-2-12-25(13-16-8-9-16)23(29)20-15-26(18-6-4-3-5-7-18)14-19(21(20)27)22(28)24-17-10-11-17/h14-18H,2-13H2,1H3,(H,24,28)
• InChIKey: XHFQKATULSJEMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.355918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.81317
• LogD (pH = 7.4): 2.8131714
• Log P: 2.8131714
• 摩尔折射率: 112.8342 cm^3
• 极化性: 43.32698 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: 1.44
• LOG S: -5.83
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6