[(S)-2-(Bis-ethylsulfanyl-methyl)-pyrrolidin-1-yl]-[4-(3-hydroxy-propoxy)-5-methoxy-2-nitro-phenyl]-methanone | 625386-97-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [(S)-2-(Bis-ethylsulfanyl-methyl)-pyrrolidin-1-yl]-[4-(3-hydroxy-propoxy)-5-methoxy-2-nitro-phenyl]-methanone
• 英文别名: [(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-(3-hydroxypropoxy)-5-methoxy-2-nitrophenyl]methanone
• CAS: 625386-97-2
• 化学式: C₂₀H₃₀N₂O₆S₂
• 分子量: 458.6
• InChiKey: ZUJUHURFOBOHGM-HNNXBMFYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  30
• 可旋转键数：
  11
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  155
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  [(S)-2-(Bis-ethylsulfanyl-methyl)-pyrrolidin-1-yl]-[4-(3-hydroxy-propoxy)-5-methoxy-2-nitro-phenyl]-methanone 在 三乙胺 、 calcium carbonate 、 mercury dichloride 、 tin(ll) chloride 作用下， 以 甲醇 、 二氯甲烷 、 乙腈 为溶剂， 反应 26.0h， 生成 Methanesulfonic acid 3-((S)-7-methoxy-5-oxo-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-8-yloxy)-propyl ester
  参考文献：
  名称：

  Synthesis of C-8 methanesulphonate substituted pyrrolobenzodiazepines as potential antitumour agents

  摘要：

  The facile synthesis of C-8 methanesulphonate substituted pyrrolobenzodiazepines is described. These have been prepared by linking the methanesulphonate at C-8 position with alkanol spacer and their in vitro cytotoxicity have been described. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00738-8
• 作为产物：
  描述：

  (2S)-N-[4-benzyloxy-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carboxaldehyde diethyl dithioacetal 在 三氟化硼乙醚 、 potassium carbonate 、 乙硫醇 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 36.0h， 生成 [(S)-2-(Bis-ethylsulfanyl-methyl)-pyrrolidin-1-yl]-[4-(3-hydroxy-propoxy)-5-methoxy-2-nitro-phenyl]-methanone
  参考文献：
  名称：

  Synthesis of C-8 methanesulphonate substituted pyrrolobenzodiazepines as potential antitumour agents

  摘要：

  The facile synthesis of C-8 methanesulphonate substituted pyrrolobenzodiazepines is described. These have been prepared by linking the methanesulphonate at C-8 position with alkanol spacer and their in vitro cytotoxicity have been described. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00738-8

文献信息

• Synthesis of C-8 methanesulphonate substituted pyrrolobenzodiazepines as potential antitumour agents
  作者：Ahmed Kamal、P Ramulu、O Srinivas、G Ramesh

  DOI：10.1016/s0960-894x(03)00738-8

  日期：2003.10

  The facile synthesis of C-8 methanesulphonate substituted pyrrolobenzodiazepines is described. These have been prepared by linking the methanesulphonate at C-8 position with alkanol spacer and their in vitro cytotoxicity have been described. (C) 2003 Elsevier Ltd. All rights reserved.