3-benzyl-6-(hydroxymethyl)-6,7-dihydro-4H-imidazo[4,5-e][1,4]diazepine-5,8-dione | 915233-81-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑二氮卓类
• 英文名称: 3-benzyl-6-(hydroxymethyl)-6,7-dihydro-4H-imidazo[4,5-e][1,4]diazepine-5,8-dione
• CAS: 915233-81-7
• 化学式: C₁₄H₁₄N₄O₃
• 分子量: 286.29
• InChiKey: LXEWAHUCHFYGPZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  96.2
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-benzyl-6-(hydroxymethyl)-6,7-dihydro-4H-imidazo[4,5-e][1,4]diazepine-5,8-dione 在 palladium dihydroxide 、 氢气 、 溶剂黄146 作用下， 反应 18.0h， 以63%的产率得到6-(Hydroxymethyl)-1,4,6,7-tetrahydroimidazo[4,5-e][1,4]diazepine-5,8-dione
  参考文献：
  名称：

  Design of inhibitors against guanase: Synthesis and biochemical evaluation of analogues of azepinomycin

  摘要：

  As part of a program to design rational, mechanism-based inhibitors of guanase, we report here the synthesis and biochemical screening of two analogues of azepinomycin (1 and 2), a naturally occurring inhibitor of guanase, known to mimic the transition-state of the enzyme-catalyzed reaction. Our biochemical results show that compounds 1 and 2 are competitive inhibitors with K-i of 2.01 +/- 0.16 x 10(-5) and 5.36 +/- 0.14 x 10(-5) M, respectively. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.08.033
• 作为产物：
  描述：

  3-benzyl-4,5,7,8-tetrahydro-6-methoxy-6-methoxycarbonyl-6H-imidazo<4,5-e><1,4>diazepine-5,8-dione 在 锂硼氢 、 三乙基硼氢化锂 作用下， 以 四氢呋喃 为溶剂， 反应 5.0h， 以51%的产率得到3-benzyl-6-(hydroxymethyl)-6,7-dihydro-4H-imidazo[4,5-e][1,4]diazepine-5,8-dione
  参考文献：
  名称：

  Design of inhibitors against guanase: Synthesis and biochemical evaluation of analogues of azepinomycin

  摘要：

  As part of a program to design rational, mechanism-based inhibitors of guanase, we report here the synthesis and biochemical screening of two analogues of azepinomycin (1 and 2), a naturally occurring inhibitor of guanase, known to mimic the transition-state of the enzyme-catalyzed reaction. Our biochemical results show that compounds 1 and 2 are competitive inhibitors with K-i of 2.01 +/- 0.16 x 10(-5) and 5.36 +/- 0.14 x 10(-5) M, respectively. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.08.033