2,3,5,6,7,8-Hexahydro-1H-9-thia-3a,10-diaza-cyclopenta[b]fluoren-4-ylideneamine | 306743-03-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩并嘧啶酮衍生物
• 英文名称: 2,3,5,6,7,8-Hexahydro-1H-9-thia-3a,10-diaza-cyclopenta[b]fluoren-4-ylideneamine
• 英文别名: 2,3,6,7,8,9-Hexahydro[1]benzothieno[2,3-d]pyrrolo[1,2-a]pyrimidin-10(1H)-imine；8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-imine
• CAS: 306743-03-3
• 化学式: C₁₃H₁₅N₃S
• 分子量: 245.348
• InChiKey: HVQXVSIVUULKNU-UHFFFAOYSA-N

物化性质

• 沸点：
  426.1±55.0 °C(Predicted)
• 密度：
  1.58±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  17
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  67.7
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2,3,5,6,7,8-Hexahydro-1H-9-thia-3a,10-diaza-cyclopenta[b]fluoren-4-ylideneamine 在 三氯氧磷 作用下， 生成 1-[1-(2-Bromo-phenyl)-meth-(E)-ylidene]-2,3,5,6,7,8-hexahydro-1H-9-thia-3a,10-diaza-cyclopenta[b]fluoren-4-ylideneamine
  参考文献：
  名称：

  Pyrrolidinohydroquinazolines––a novel class of CCR3 modulators

  摘要：

  A novel class of CCR3 modulators is described. Starting with lead compound 4a (K-i: 110 nM), which turned out to be all antagonist of eotaxin at the CCR3 receptor, further optimization led to compound 8b (K-i: 28 nM), which surprisingly proved to be an agonist. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.11.039
• 作为产物：
  描述：

  2-甲氧基-1-吡咯烷 、 2-氨基-3-腈基-4,5,6,7--四氢苯并[B]噻吩 生成 2,3,5,6,7,8-Hexahydro-1H-9-thia-3a,10-diaza-cyclopenta[b]fluoren-4-ylideneamine
  参考文献：
  名称：

  Pyrrolidinohydroquinazolines––a novel class of CCR3 modulators

  摘要：

  A novel class of CCR3 modulators is described. Starting with lead compound 4a (K-i: 110 nM), which turned out to be all antagonist of eotaxin at the CCR3 receptor, further optimization led to compound 8b (K-i: 28 nM), which surprisingly proved to be an agonist. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.11.039

文献信息

• Pyrrolidinohydroquinazolines––a novel class of CCR3 modulators
  作者：Ralf Anderskewitz、Rolf Bauer、Gisela Bodenbach、Dirk Gester、Bernd Gramlich、Gerd Morschhäuser、Franz W. Birke

  DOI：10.1016/j.bmcl.2004.11.039

  日期：2005.2

  A novel class of CCR3 modulators is described. Starting with lead compound 4a (K-i: 110 nM), which turned out to be all antagonist of eotaxin at the CCR3 receptor, further optimization led to compound 8b (K-i: 28 nM), which surprisingly proved to be an agonist. (C) 2004 Elsevier Ltd. All rights reserved.