N,N'-bis[2-carbomethoxy-3-hydroxy-3-(4,5-methylenedioxy-2-nitrophenyl)propyl]-piperazine | 1310011-08-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并间二氧杂环戊烯类
• 英文名称: N,N'-bis[2-carbomethoxy-3-hydroxy-3-(4,5-methylenedioxy-2-nitrophenyl)propyl]-piperazine
• 英文别名: Methyl 3-hydroxy-2-[[4-[2-[hydroxy-(6-nitro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]piperazin-1-yl]methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate；methyl 3-hydroxy-2-[[4-[2-[hydroxy-(6-nitro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]piperazin-1-yl]methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
• CAS: 1310011-08-5
• 化学式: C₂₈H₃₂N₄O₁₄
• 分子量: 648.58
• InChiKey: VYUSJBUDVBKOEB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  46
• 可旋转键数：
  12
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  228
• 氢给体数：
  2
• 氢受体数：
  16

反应信息

• 作为产物：
  描述：

  哌嗪 、 methyl 2-[hydroxymethyl-(6-nitro-1,3-benzodioxol-5-yl)]acrylate 以 四氢呋喃 为溶剂， 反应 24.0h， 以7%的产率得到N,N'-bis[2-carbomethoxy-3-hydroxy-3-(4,5-methylenedioxy-2-nitrophenyl)propyl]-piperazine
  参考文献：
  名称：

  Baylis–Hillman-derived N,N′-disubstituted piperazines: structural and preliminary computational studies

  摘要：

  Exploratory studies towards the preparation of potential HIV-1 protease and integrase inhibitors have led to the synthesis of Baylis-Hillman-derived N,N'-disubstituted piperazines. X-ray crystallographic, computer modelling and NMR techniques have been used to elucidate questions concerning configurational preferences, reaction pathways and the apparent difference in susceptibility towards aza-Michael reactions exhibited by methyl acrylate and methyl vinyl ketone (MVK) derived Baylis-Hillman substrates. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2011.03.133

文献信息

• Baylis–Hillman-derived N,N′-disubstituted piperazines: structural and preliminary computational studies
  作者：Kenudi C. Idahosa、Yi-Chen Lee、Dubekile Nyoni、Perry T. Kaye、Mino R. Caira

  DOI：10.1016/j.tetlet.2011.03.133

  日期：2011.6

  Exploratory studies towards the preparation of potential HIV-1 protease and integrase inhibitors have led to the synthesis of Baylis-Hillman-derived N,N'-disubstituted piperazines. X-ray crystallographic, computer modelling and NMR techniques have been used to elucidate questions concerning configurational preferences, reaction pathways and the apparent difference in susceptibility towards aza-Michael reactions exhibited by methyl acrylate and methyl vinyl ketone (MVK) derived Baylis-Hillman substrates. (C) 2011 Elsevier Ltd. All rights reserved.