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

• ChemBase编号: 783337
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCc1cnccc1)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)NCc1cccnc1
• InChI: InChI=1S/C26H34N4O4/c31-24-22(25(32)28-15-19-8-6-12-27-14-19)17-30(16-21-11-7-13-34-21)18-23(24)26(33)29-20-9-4-2-1-3-5-10-20/h6,8,12,14,17-18,20-21H,1-5,7,9-11,13,15-16H2,(H,28,32)(H,29,33)
• InChIKey: RYDNDPCIOUQMRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.629293
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2060215
• LogD (pH = 7.4): 2.2775366
• Log P: 2.2785501
• 摩尔折射率: 129.4241 cm^3
• 极化性: 49.7658 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: 1.19
• LOG S: -6.14
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7