N-cyclooctyl-4-oxo-1-[2-(pyridin-2-yl)ethyl]-5-(thiomorpholine-4-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 504957
• 分子式: C26H34N4O3S
• 平均质量: 482.63816
• 单一同位素质量: 482.23516197
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCc1ncccc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1cn(CCc2ccccn2)cc(c1=O)C(=O)N1CCSCC1)NC1CCCCCCC1
• InChI: InChI=1S/C26H34N4O3S/c31-24-22(25(32)28-21-9-4-2-1-3-5-10-21)18-29(13-11-20-8-6-7-12-27-20)19-23(24)26(33)30-14-16-34-17-15-30/h6-8,12,18-19,21H,1-5,9-11,13-17H2,(H,28,32)
• InChIKey: AZMJQMBPHXJOPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-4-oxo-1-[2-(pyridin-2-yl)ethyl]-5-(thiomorpholine-4-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclooctyl-4-oxo-1-[2-(pyridin-2-yl)ethyl]-5-(thiomorpholine-4-carbonyl)pyridine-3-carboxamide
• 别名: N-cyclooctyl-4-oxo-1-[2-(2-pyridinyl)ethyl]-5-(4-thiomorpholinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.104443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7308497
• LogD (pH = 7.4): 2.7628558
• Log P: 2.7632806
• 摩尔折射率: 135.6034 cm^3
• 极化性: 52.052288 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 1.67
• LOG S: -6.56
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6