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

• ChemBase编号: 441883
• 分子式: C26H34N4O5
• 平均质量: 482.57196
• 单一同位素质量: 482.25292021
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1)C(=O)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(C(=O)c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)C
• InChI: InChI=1S/C26H34N4O5/c1-3-35-23(31)18-29(2)26(34)22-17-30(15-20-13-9-10-14-27-20)16-21(24(22)32)25(33)28-19-11-7-5-4-6-8-12-19/h9-10,13-14,16-17,19H,3-8,11-12,15,18H2,1-2H3,(H,28,33)
• InChIKey: SBUKUWVWINZQMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.875276
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.128405
• LogD (pH = 7.4): 2.1455708
• Log P: 2.1457944
• 摩尔折射率: 131.1462 cm^3
• 极化性: 50.586285 Å^3
• 极化表面积: 108.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -6.16
• 极化表面积: 110.6 Å^2
• 可自由旋转的化学键: 7