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

• ChemBase编号: 440012
• 分子式: C26H36N4O3
• 平均质量: 452.58904
• 单一同位素质量: 452.27874103
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCC(C)C)C(=O)NC1CCCCCCC1
• Canonical SMILES: CC(CNC(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)C
• InChI: InChI=1S/C26H36N4O3/c1-19(2)16-28-25(32)22-17-30(15-13-20-10-8-9-14-27-20)18-23(24(22)31)26(33)29-21-11-6-4-3-5-7-12-21/h8-10,14,17-19,21H,3-7,11-13,15-16H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: RNVIQQAZCNEAAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.872141
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3903182
• LogD (pH = 7.4): 3.4223242
• Log P: 3.422749
• 摩尔折射率: 129.0908 cm^3
• 极化性: 49.713337 Å^3
• 极化表面积: 91.4 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: 2
• Log P: 2.53
• LOG S: -7.22
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7