diethyl 2-(benzyloxycarbonyl)amino-2-[N-(1-benzyl-5-nitroimidazolyl-4-carbonyl)amino]malonate | 1268388-58-4

• 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: diethyl 2-(benzyloxycarbonyl)amino-2-[N-(1-benzyl-5-nitroimidazolyl-4-carbonyl)amino]malonate
• CAS: 1268388-58-4
• 化学式: C₂₆H₂₇N₅O₉
• 分子量: 553.528
• InChiKey: MXSCMHUJHDAXAP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.32
• 重原子数：
  40.0
• 可旋转键数：
  12.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  180.99
• 氢给体数：
  2.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  diethyl 2-(benzyloxycarbonyl)amino-2-[N-(1-benzyl-5-nitroimidazolyl-4-carbonyl)amino]malonate 在 溶剂黄146 、 锌 作用下， 以 乙醇 为溶剂， 反应 1.0h， 以87%的产率得到diethyl 2-(benzyloxycarbonyl)amino-2-[N-(5-amino-1-benzylimidazolyl-4-carbonyl)amino]malonate
  参考文献：
  名称：

  A novel transition state analog inhibitor of guanase based on azepinomycin ring structure: Synthesis and biochemical assessment of enzyme inhibition

  摘要：

  Synthesis and biochemical inhibition studies of a novel transition state analog inhibitor of guanase bearing the ring structure of azepinomycin have been reported. The compound was synthesized in five-steps from a known compound and biochemically screened against the rabbit liver guanase. The compound exhibited competitive inhibition profile with a K(i) of 16.7 +/- 0.5 mu M. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.11.109
• 作为产物：
  描述：

  diethyl 2-amino-2-[N-(1-benzyl-5-nitroimidazolyl-4-carbonyl)amino]malonate 、 氯甲酸苄酯 在 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 为溶剂， 以83%的产率得到diethyl 2-(benzyloxycarbonyl)amino-2-[N-(1-benzyl-5-nitroimidazolyl-4-carbonyl)amino]malonate
  参考文献：
  名称：

  A novel transition state analog inhibitor of guanase based on azepinomycin ring structure: Synthesis and biochemical assessment of enzyme inhibition

  摘要：

  Synthesis and biochemical inhibition studies of a novel transition state analog inhibitor of guanase bearing the ring structure of azepinomycin have been reported. The compound was synthesized in five-steps from a known compound and biochemically screened against the rabbit liver guanase. The compound exhibited competitive inhibition profile with a K(i) of 16.7 +/- 0.5 mu M. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.11.109