5-(6,10-Dimethyl-triphenylen-2-yl)-pentan-1-ol | 239455-04-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 菲及其衍生物
• 英文名称: 5-(6,10-Dimethyl-triphenylen-2-yl)-pentan-1-ol
• CAS: 239455-04-0
• 化学式: C₂₅H₂₆O
• 分子量: 342.481
• InChiKey: SWEGHKIZJWARTG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.47
• 重原子数：
  26.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  20.23
• 氢给体数：
  1.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  丁二酰亚胺 、 5-(6,10-Dimethyl-triphenylen-2-yl)-pentan-1-ol 在 三苯基膦 、 偶氮二甲酸二乙酯 作用下， 以 四氢呋喃 为溶剂， 以50%的产率得到1-[5-(6,10-Dimethyltriphenylen-2-yl)pentyl]pyrrolidine-2,5-dione
  参考文献：
  名称：

  A possible improvement for structure-based drug design illustrated by the discovery of a Tat HIV-1 inhibitor

  摘要：

  The HIV-1 Tat protein is a promising target for AIDS therapy, due to its extra-cellular roles against the immune system. From the 2D-NMR structure of Tat, we have designed molecules, called TDS, able to bind to Tat and inhibit HIV-1 replication in vitro. This new family of antivirals is composed of a triphenylene aromatic ring substituted with at least one carbon chain bearing a succinimide group. These ligands are prepared from triphenylene or 2,6, 10-trimethylphenylene in 3-6 steps depending on the target molecule. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.12.095
• 作为产物：
  描述：

  2,6,10-trimethyltriphenylene 在 N-溴代丁二酰亚胺(NBS) 、 lithium copper bromide 、 偶氮二异丁腈 、 过氧化苯甲酰 作用下， 以 四氢呋喃 、 四氯化碳 为溶剂， 生成 5-(6,10-Dimethyl-triphenylen-2-yl)-pentan-1-ol
  参考文献：
  名称：

  A possible improvement for structure-based drug design illustrated by the discovery of a Tat HIV-1 inhibitor

  摘要：

  The HIV-1 Tat protein is a promising target for AIDS therapy, due to its extra-cellular roles against the immune system. From the 2D-NMR structure of Tat, we have designed molecules, called TDS, able to bind to Tat and inhibit HIV-1 replication in vitro. This new family of antivirals is composed of a triphenylene aromatic ring substituted with at least one carbon chain bearing a succinimide group. These ligands are prepared from triphenylene or 2,6, 10-trimethylphenylene in 3-6 steps depending on the target molecule. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.12.095