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

• ChemBase编号: 510967
• 分子式: C27H32N4O3S
• 平均质量: 492.63298
• 单一同位素质量: 492.2195119
• SMILES: c1(c(=O)c(cn(c1)Cc1ncccc1)C(=O)NCCc1sccc1)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)NCCc1cccs1
• InChI: InChI=1S/C27H32N4O3S/c32-25-23(26(33)29-15-13-22-12-8-16-35-22)18-31(17-21-11-6-7-14-28-21)19-24(25)27(34)30-20-9-4-2-1-3-5-10-20/h6-8,11-12,14,16,18-20H,1-5,9-10,13,15,17H2,(H,29,33)(H,30,34)
• InChIKey: CWGBLSPCVYVPEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.683894
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8500595
• LogD (pH = 7.4): 3.8672252
• Log P: 3.8674488
• 摩尔折射率: 137.0151 cm^3
• 极化性: 52.516476 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -7.93
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 8