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

• ChemBase编号: 722712
• 分子式: C25H37N3O6
• 平均质量: 475.57778
• 单一同位素质量: 475.26823592
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CC1OCCC1)C(=O)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(C(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)C
• InChI: InChI=1S/C25H37N3O6/c1-3-33-22(29)17-27(2)25(32)21-16-28(14-19-12-9-13-34-19)15-20(23(21)30)24(31)26-18-10-7-5-4-6-8-11-18/h15-16,18-19H,3-14,17H2,1-2H3,(H,26,31)
• InChIKey: MPRGGURXLXMQNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.048997
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9761105
• LogD (pH = 7.4): 1.9761109
• Log P: 1.9761109
• 摩尔折射率: 127.4674 cm^3
• 极化性: 49.252323 Å^3
• 极化表面积: 105.25 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: 1.27
• LOG S: -5.62
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 7