benzyl 6-(benzyloxy)-1-cyclopropyl-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylate

• ChemBase编号: 165558
• 分子式: C31H31N3O4
• 平均质量: 509.59554
• 单一同位素质量: 509.23145649
• SMILES: N1CCN(CC1)c1c(cc2c(c1)n(cc(c2=O)C(=O)OCc1ccccc1)C1CC1)OCc1ccccc1
• Canonical SMILES: O=C(c1cn(C2CC2)c2c(c1=O)cc(c(c2)N1CCNCC1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C31H31N3O4/c35-30-25-17-29(37-20-22-7-3-1-4-8-22)28(33-15-13-32-14-16-33)18-27(25)34(24-11-12-24)19-26(30)31(36)38-21-23-9-5-2-6-10-23/h1-10,17-19,24,32H,11-16,20-21H2
• InChIKey: RCDDEIHDSMWOGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 6-(benzyloxy)-1-cyclopropyl-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylate
• IUPAC传统名: benzyl 6-(benzyloxy)-1-cyclopropyl-4-oxo-7-(piperazin-1-yl)quinoline-3-carboxylate
• 别名: 1-Cyclopropyl-1,4-dihydro-6-benzyloxy-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic Acid Benzyl Ester; 6-Defluoro 6-Benzyloxy Ciprofloxacin Benzyl Ester

登记号

• PubChem SID: 162259691
• PubChem CID: 71315267

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.158454
• LogD (pH = 7.4): 3.7594218
• Log P: 5.081288
• 摩尔折射率: 148.1805 cm^3
• 极化性: 56.313793 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - D228680

Ciprofloxacin (C482500) derivative.