di-tert-butyl 5,5'-([1,1'-biphenyl]-4,4'-diylbis(1H-imidazole-5,2-diyl))(3R,3'R,5S,5'S)-bis(3-azidopyrrolidine-1-carboxylate) | 1388224-08-5

• 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: di-tert-butyl 5,5'-([1,1'-biphenyl]-4,4'-diylbis(1H-imidazole-5,2-diyl))(3R,3'R,5S,5'S)-bis(3-azidopyrrolidine-1-carboxylate)
• CAS: 1388224-08-5
• 化学式: C₃₆H₄₂N₁₂O₄
• 分子量: 706.807
• InChiKey: FUANSIMRTLUZDJ-HHGOQMMWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.86
• 重原子数：
  52.0
• 可旋转键数：
  7.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  213.96
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  di-tert-butyl 5,5'-([1,1'-biphenyl]-4,4'-diylbis(1H-imidazole-5,2-diyl))(3R,3'R,5S,5'S)-bis(3-azidopyrrolidine-1-carboxylate) 在 盐酸 作用下， 以 甲醇 为溶剂， 反应 5.0h， 生成
  参考文献：
  名称：

  Synthesis and evaluation of novel potent HCV NS5A inhibitors

  摘要：

  Judicious modifications to the structure of the previously reported HCV NS5A inhibitor 1, resulted in more potent anti-HCV compounds with similar and in some cases improved toxicity profiles. The synthesis of 19 new NS5A inhibitors is reported along with their ability to block HCV replication in an HCV 1b replicon system. For the most potent compounds chemical stability, stability in liver microsomes and inhibition of relevant CYP450 enzymes is also presented. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.05.039
• 作为产物：
  描述：

  4,4'-二(2-溴乙酰基)联苯 、 (2S,4R)-4-azido-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid 在 N,N-二异丙基乙胺 、 ammonium acetate 作用下， 以 甲苯 为溶剂， 反应 5.0h， 以75%的产率得到di-tert-butyl 5,5'-([1,1'-biphenyl]-4,4'-diylbis(1H-imidazole-5,2-diyl))(3R,3'R,5S,5'S)-bis(3-azidopyrrolidine-1-carboxylate)
  参考文献：
  名称：

  Synthesis and evaluation of novel potent HCV NS5A inhibitors

  摘要：

  Judicious modifications to the structure of the previously reported HCV NS5A inhibitor 1, resulted in more potent anti-HCV compounds with similar and in some cases improved toxicity profiles. The synthesis of 19 new NS5A inhibitors is reported along with their ability to block HCV replication in an HCV 1b replicon system. For the most potent compounds chemical stability, stability in liver microsomes and inhibition of relevant CYP450 enzymes is also presented. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.05.039