N3-cyclooctyl-N5-(1-hydroxy-2-methylpropan-2-yl)-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 709267
• 分子式: C26H36N4O4
• 平均质量: 468.58844
• 单一同位素质量: 468.27365565
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCc1ncccc1)C(=O)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)(C)C
• InChI: InChI=1S/C26H36N4O4/c1-26(2,18-31)29-25(34)22-17-30(15-13-19-10-8-9-14-27-19)16-21(23(22)32)24(33)28-20-11-6-4-3-5-7-12-20/h8-10,14,16-17,20,31H,3-7,11-13,15,18H2,1-2H3,(H,28,33)(H,29,34)
• InChIKey: NZKYEQAQXWEEHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclooctyl-N5-(1-hydroxy-2-methylpropan-2-yl)-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclooctyl-N5-(1-hydroxy-2-methylpropan-2-yl)-4-oxo-1-[2-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N-cyclooctyl-N'-(2-hydroxy-1,1-dimethylethyl)-4-oxo-1-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.48301
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.1530647
• LogD (pH = 7.4): 2.1850703
• Log P: 2.1854956
• 摩尔折射率: 130.6959 cm^3
• 极化性: 50.34519 Å^3
• 极化表面积: 111.63 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: 5
• 质子供体: 3
• Log P: 1.22
• LOG S: -6.89
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 8