3-benzyl-4,5,7,8-tetrahydro-6-(benzyloxycarbonyl)amino-6-ethoxycarbonylimidazo[4,5-e][1,4]diazepine-5,8-dione | 1268388-60-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: 3-benzyl-4,5,7,8-tetrahydro-6-(benzyloxycarbonyl)amino-6-ethoxycarbonylimidazo[4,5-e][1,4]diazepine-5,8-dione
• CAS: 1268388-60-8
• 化学式: C₂₄H₂₃N₅O₆
• 分子量: 477.477
• InChiKey: IMLMOFUKRJAHRK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  35.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  140.65
• 氢给体数：
  3.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  3-benzyl-4,5,7,8-tetrahydro-6-(benzyloxycarbonyl)amino-6-ethoxycarbonylimidazo[4,5-e][1,4]diazepine-5,8-dione 在 LiH-9-BBN 作用下， 以 四氢呋喃 为溶剂， 以39%的产率得到3-benzyl-4,5,7,8-tetrahydro-6-hydroxymethyl-6-[(benzyloxycarbonyl)amino]imidazo[4,5-e][1,4]diazepine-5,8-dione
  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-(benzyloxycarbonyl)amino-2-[N-(5-amino-1-benzylimidazolyl-4-carbonyl)amino]malonate 在 potassium tert-butylate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 以46%的产率得到3-benzyl-4,5,7,8-tetrahydro-6-(benzyloxycarbonyl)amino-6-ethoxycarbonylimidazo[4,5-e][1,4]diazepine-5,8-dione
  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