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

• ChemBase编号: 674269
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCc1ncccc1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1CC1)NC1CCCCCCC1
• InChI: InChI=1S/C25H32N4O3/c30-23-21(24(31)27-19-9-4-2-1-3-5-10-19)16-29(15-13-18-8-6-7-14-26-18)17-22(23)25(32)28-20-11-12-20/h6-8,14,16-17,19-20H,1-5,9-13,15H2,(H,27,31)(H,28,32)
• InChIKey: HDSFVEJKJBDJGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.699015
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6115797
• LogD (pH = 7.4): 2.6435854
• Log P: 2.6440103
• 摩尔折射率: 122.5578 cm^3
• 极化性: 47.14817 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -6.97
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7