N5-cyclooctyl-N3-ethyl-N3-(2-methylprop-2-en-1-yl)-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 684921
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)CC(=C)C
• InChI: InChI=1S/C27H36N4O3/c1-4-31(16-20(2)3)27(34)24-19-30(17-22-14-10-11-15-28-22)18-23(25(24)32)26(33)29-21-12-8-6-5-7-9-13-21/h10-11,14-15,18-19,21H,2,4-9,12-13,16-17H2,1,3H3,(H,29,33)
• InChIKey: XOUQQVUGQZJBCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-cyclooctyl-N3-ethyl-N3-(2-methylprop-2-en-1-yl)-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-cyclooctyl-N3-ethyl-N3-(2-methylprop-2-en-1-yl)-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: N'-cyclooctyl-N-ethyl-N-(2-methyl-2-propen-1-yl)-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.218298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4791381
• LogD (pH = 7.4): 3.4963045
• Log P: 3.4965281
• 摩尔折射率: 133.7372 cm^3
• 极化性: 51.385742 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -5.84
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7