N3-cyclooctyl-N5-[(6-methylpyridin-2-yl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 477093
• 分子式: C27H36N4O4
• 平均质量: 480.59914
• 单一同位素质量: 480.27365565
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCc1nc(ccc1)C)C(=O)NC1CCCCCCC1
• Canonical SMILES: Cc1cccc(n1)CNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C27H36N4O4/c1-19-9-7-12-21(29-19)15-28-26(33)23-17-31(16-22-13-8-14-35-22)18-24(25(23)32)27(34)30-20-10-5-3-2-4-6-11-20/h7,9,12,17-18,20,22H,2-6,8,10-11,13-16H2,1H3,(H,28,33)(H,30,34)
• InChIKey: ZYOUTJJITXROBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclooctyl-N5-[(6-methylpyridin-2-yl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclooctyl-N5-[(6-methylpyridin-2-yl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: N-cyclooctyl-N'-[(6-methyl-2-pyridinyl)methyl]-4-oxo-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.4649725
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.405044
• LogD (pH = 7.4): 2.490188
• Log P: 2.4913924
• 摩尔折射率: 133.4934 cm^3
• 极化性: 51.529278 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.69
• LOG S: -6.51
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7