1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl 3-cyanophenylcarbamate | 1220811-22-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: 1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl 3-cyanophenylcarbamate
• 英文别名: 1,3alpha,8-Trimethyl-1,2,3,3alpha,8,8alpha-hexahydropyrrolo[2,3-b]indol-5-yl-3-cyanophenylcarbamate；[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(3-cyanophenyl)carbamate
• CAS: 1220811-22-2
• 化学式: C₂₁H₂₂N₄O₂
• 分子量: 362.431
• InChiKey: AYTBHOFELXSNHQ-CTNGQTDRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  27
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  68.6
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  异氰酸间氰基苯酯 、 氧化毒扁豆碱 在 sodium 作用下， 以 乙醚 为溶剂， 生成 1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl 3-cyanophenylcarbamate
  参考文献：
  名称：

  Synthesis of physostigmine analogues and evaluation of their anticholinesterase activities

  摘要：

  A series of physostigmine analogues were prepared and evaluated for cholinesterase inhibition activities, including acetylcholinesterase (AChE) and butyrylcholinesterase (BChE). Most of them showed potent inhibition activities against AChE, in which compound 17 especially exhibited significantly higher selectivity over BChE than phenserine, a compound currently on clinical trial. Discussion about the relationships between structure and activity of these derivatives was also presented. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.01.097

文献信息

• Synthesis of physostigmine analogues and evaluation of their anticholinesterase activities
  作者：Zha-Jun Zhan、Hong-Ling Bian、Jian-Wei Wang、Wei-Guang Shan

  DOI：10.1016/j.bmcl.2010.01.097

  日期：2010.3

  A series of physostigmine analogues were prepared and evaluated for cholinesterase inhibition activities, including acetylcholinesterase (AChE) and butyrylcholinesterase (BChE). Most of them showed potent inhibition activities against AChE, in which compound 17 especially exhibited significantly higher selectivity over BChE than phenserine, a compound currently on clinical trial. Discussion about the relationships between structure and activity of these derivatives was also presented. (C) 2010 Elsevier Ltd. All rights reserved.