2-[4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazino]ethyl nitrate

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 2-[4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazino]ethyl nitrate
• 英文别名: 2-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl nitrate
• 化学式: C₂₆H₂₉Cl₂N₅O₆
• 分子量: 578.452
• InChiKey: YUOMYWQIZWZBSN-OZXSUGGESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  39
• 可旋转键数：
  10
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  107
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  2-bromoethyl nitrate 、 (+/-)-Deacylketoconazole 以 二氯甲烷 为溶剂， 反应 48.0h， 以62%的产率得到2-[4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazino]ethyl nitrate
  参考文献：
  名称：

  NO-donors. Part 171: Synthesis and antimicrobial activity of novel ketoconazole–NO-donor hybrid compounds

  摘要：

  Novel hybrid compounds combining the antifungal drug ketoconazole with a diazen-1-ium-1,2-diolate or an organic nitrate moiety and the corresponding NO-donors without ketoconazole were synthesized and their activities against a broad variety of fungal strains were tested. Hybridization modifies the spectrum of antimicrobial activities and generally, the ketoconazole-NO-donor hybrids are more potent than ketoconazole. The NO-donors alone show insufficient effectiveness. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2008.05.008

文献信息

• NO-donors. Part 171: Synthesis and antimicrobial activity of novel ketoconazole–NO-donor hybrid compounds
  作者：Joerg Konter、Ute Möllmann、Jochen Lehmann

  DOI：10.1016/j.bmc.2008.05.008

  日期：2008.9

  Novel hybrid compounds combining the antifungal drug ketoconazole with a diazen-1-ium-1,2-diolate or an organic nitrate moiety and the corresponding NO-donors without ketoconazole were synthesized and their activities against a broad variety of fungal strains were tested. Hybridization modifies the spectrum of antimicrobial activities and generally, the ketoconazole-NO-donor hybrids are more potent than ketoconazole. The NO-donors alone show insufficient effectiveness. (C) 2008 Elsevier Ltd. All rights reserved.