1-[[4-(4-methoxyphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione | 1234505-91-9

• 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: 1-[[4-(4-methoxyphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione
• CAS: 1234505-91-9
• 化学式: C₂₂H₂₀N₂O₃
• 分子量: 360.412
• InChiKey: NREDRUXWMYFCGM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  27
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  60.3
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-肼吡啶 、 1-[[4-(4-methoxyphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione 在 盐酸 作用下， 以 乙醇 、 水 为溶剂， 反应 3.0h， 以51%的产率得到1-[[4-(4-methoxyphenyl)phenyl]methyl]-4-(pyridin-2-ylhydrazinylidene)-6,7-dihydro-5H-pyrrolo[2,3-c]azepin-8-one
  参考文献：
  名称：

  Pyrrolo[2,3-c]azepine derivatives: A new class of potent protein tyrosine phosphatase 1B inhibitors

  摘要：

  A series of pyrrolo[2,3-c] azepine derivatives was designed, synthesized, and evaluated as a new class of inhibitors against protein tyrosine phosphatase 1B (PTP1B) in vitro. The results demonstrated that compounds bearing a biphenyl moiety were proved to markedly influence the potency of these inhibitors. Particularly, compounds 29, 35 and 36 showed interesting inhibition with IC50 value of 16.36, 14.93 and 13.92 mu M, respectively. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.05.052
• 作为产物：
  描述：

  2-(三氯乙酰)吡咯 在 四磷十氧化物 、 potassium carbonate 、 三乙胺 、 sodium hydroxide 作用下， 以 乙腈 为溶剂， 反应 8.0h， 生成 1-[[4-(4-methoxyphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione
  参考文献：
  名称：

  Pyrrolo[2,3-c]azepine derivatives: A new class of potent protein tyrosine phosphatase 1B inhibitors

  摘要：

  A series of pyrrolo[2,3-c] azepine derivatives was designed, synthesized, and evaluated as a new class of inhibitors against protein tyrosine phosphatase 1B (PTP1B) in vitro. The results demonstrated that compounds bearing a biphenyl moiety were proved to markedly influence the potency of these inhibitors. Particularly, compounds 29, 35 and 36 showed interesting inhibition with IC50 value of 16.36, 14.93 and 13.92 mu M, respectively. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.05.052