2,2-Dimethyl-12-thia-10,14-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene | 1134149-43-1

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 2,2-Dimethyl-12-thia-10,14-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
• CAS: 1134149-43-1
• 化学式: C₁₉H₁₆N₂S
• 分子量: 304.415
• InChiKey: LNBVLGLWJANVHU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  22
• 可旋转键数：
  0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  56.9
• 氢给体数：
  2
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  bis(1H-indol-2-yl)sulfide 、 丙酮 在 甲烷磺酸 作用下， 以 1,4-二氧六环 为溶剂， 反应 2.5h， 以78%的产率得到2,2-Dimethyl-12-thia-10,14-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
  参考文献：
  名称：

  Synthesis and biological evaluation of fused thio- and selenopyrans as new indolocarbazole analogues with aryl hydrocarbon receptor affinity

  摘要：

  A series of thio- and selenopyrans having two fused indole units, structurally related to indolocarbazoles, have been prepared and evaluated for aryl hydrocarbon receptor (AhR) affinity, leading to the identification of several new significant AhR ligands. In particular, the parent thiopyrano[2,3-b: 6,5-b'] diindole and its derivative having a methyl group in the central ring, as well as the two corresponding selenopyrans, displayed the highest potencies of the compounds tested. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2008.12.072

文献信息

• Synthesis and biological evaluation of fused thio- and selenopyrans as new indolocarbazole analogues with aryl hydrocarbon receptor affinity
  作者：Emma Wincent、Hamid Shirani、Jan Bergman、Ulf Rannug、Tomasz Janosik

  DOI：10.1016/j.bmc.2008.12.072

  日期：2009.2

  A series of thio- and selenopyrans having two fused indole units, structurally related to indolocarbazoles, have been prepared and evaluated for aryl hydrocarbon receptor (AhR) affinity, leading to the identification of several new significant AhR ligands. In particular, the parent thiopyrano[2,3-b: 6,5-b'] diindole and its derivative having a methyl group in the central ring, as well as the two corresponding selenopyrans, displayed the highest potencies of the compounds tested. (C) 2009 Elsevier Ltd. All rights reserved.