ethyl 3-{[5-(cyclooctylcarbamoyl)-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridin-3-yl]formamido}propanoate

• ChemBase编号: 472037
• 分子式: C26H34N4O5
• 平均质量: 482.57196
• 单一同位素质量: 482.25292021
• SMILES: c1(c(=O)c(cn(c1)Cc1ncccc1)C(=O)NCCC(=O)OCC)C(=O)NC1CCCCCCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C26H34N4O5/c1-2-35-23(31)13-15-28-25(33)21-17-30(16-20-12-8-9-14-27-20)18-22(24(21)32)26(34)29-19-10-6-4-3-5-7-11-19/h8-9,12,14,17-19H,2-7,10-11,13,15-16H2,1H3,(H,28,33)(H,29,34)
• InChIKey: ZYKFCVRNCXKARS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[5-(cyclooctylcarbamoyl)-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridin-3-yl]formamido}propanoate
• IUPAC传统名: ethyl 3-{[5-(cyclooctylcarbamoyl)-4-oxo-1-(pyridin-2-ylmethyl)pyridin-3-yl]formamido}propanoate
• 别名: ethyl N-{[5-[(cyclooctylamino)carbonyl]-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinyl]carbonyl}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 14.620001
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1417418
• LogD (pH = 7.4): 2.1589074
• Log P: 2.159131
• 摩尔折射率: 130.9489 cm^3
• 极化性: 50.586285 Å^3
• 极化表面积: 117.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.41
• LOG S: -7.07
• 极化表面积: 119.39 Å^2
• 可自由旋转的化学键: 8