N5-cyclooctyl-N3-(2-methoxyethyl)-4-oxo-N3-(propan-2-yl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 820443
• 分子式: C27H38N4O4
• 平均质量: 482.61502
• 单一同位素质量: 482.28930572
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1)C(=O)N(C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)C(C)C
• InChI: InChI=1S/C27H38N4O4/c1-20(2)31(15-16-35-3)27(34)24-19-30(17-22-13-9-10-14-28-22)18-23(25(24)32)26(33)29-21-11-7-5-4-6-8-12-21/h9-10,13-14,18-21H,4-8,11-12,15-17H2,1-3H3,(H,29,33)
• InChIKey: ZJQRDNYGDROEHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0707655
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.874127
• LogD (pH = 7.4): 2.891293
• Log P: 2.8915167
• 摩尔折射率: 135.7548 cm^3
• 极化性: 52.3284 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -5.29
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7