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

• ChemBase编号: 722291
• 分子式: C25H32N4O5
• 平均质量: 468.54538
• 单一同位素质量: 468.23727014
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCC(=O)OC)C(=O)NC1CCCCCCC1
• Canonical SMILES: COC(=O)CNC(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C25H32N4O5/c1-34-22(30)15-27-24(32)20-16-29(14-12-18-9-7-8-13-26-18)17-21(23(20)31)25(33)28-19-10-5-3-2-4-6-11-19/h7-9,13,16-17,19H,2-6,10-12,14-15H2,1H3,(H,27,32)(H,28,33)
• InChIKey: AFZRAOUUOYLKJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.131398
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7698925
• LogD (pH = 7.4): 1.8018912
• Log P: 1.8023232
• 摩尔折射率: 126.2003 cm^3
• 极化性: 48.678944 Å^3
• 极化表面积: 117.7 Å^2
• 可自由旋转的化学键: 9

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.08
• LOG S: -6.31
• 极化表面积: 119.39 Å^2
• 可自由旋转的化学键: 8