N3-cyclooctyl-N5-cyclopropyl-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 820284
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CC1OCCC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CC1)NC1CCCCCCC1
• InChI: InChI=1S/C23H33N3O4/c27-21-19(22(28)24-16-7-4-2-1-3-5-8-16)14-26(13-18-9-6-12-30-18)15-20(21)23(29)25-17-10-11-17/h14-18H,1-13H2,(H,24,28)(H,25,29)
• InChIKey: CZZNVSOHXULKNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.857853
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2373135
• LogD (pH = 7.4): 2.237314
• Log P: 2.237314
• 摩尔折射率: 114.1796 cm^3
• 极化性: 44.037777 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -5.92
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6