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

• ChemBase编号: 591834
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCc1ncccc1)C(=O)NC1CCOC1
• Canonical SMILES: O=C(c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1COCC1)NC1CCCCCCC1
• InChI: InChI=1S/C26H34N4O4/c31-24-22(25(32)28-20-9-4-2-1-3-5-10-20)16-30(14-11-19-8-6-7-13-27-19)17-23(24)26(33)29-21-12-15-34-18-21/h6-8,13,16-17,20-21H,1-5,9-12,14-15,18H2,(H,28,32)(H,29,33)
• InChIKey: DKOBIMDVMNZCIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.676138
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0472414
• LogD (pH = 7.4): 2.079247
• Log P: 2.079672
• 摩尔折射率: 128.9567 cm^3
• 极化性: 49.693794 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: 1.1
• LOG S: -6.03
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7