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

• ChemBase编号: 819002
• 分子式: C25H37N3O6
• 平均质量: 475.57778
• 单一同位素质量: 475.26823592
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCC(=O)OCC)C(=O)NC1CCCCCCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C25H37N3O6/c1-2-33-22(29)12-13-26-24(31)20-16-28(15-19-11-8-14-34-19)17-21(23(20)30)25(32)27-18-9-6-4-3-5-7-10-18/h16-19H,2-15H2,1H3,(H,26,31)(H,27,32)
• InChIKey: LRRMQPABTQTELG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.796535
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9894471
• LogD (pH = 7.4): 1.9894476
• Log P: 1.9894476
• 摩尔折射率: 127.2701 cm^3
• 极化性: 49.252323 Å^3
• 极化表面积: 114.04 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: 1.59
• LOG S: -6.54
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 8