3-(6-(trifluoromethoxy)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol | 1206830-95-6

• 分子结构分类: 有机化合物 - 生物碱及其衍生物 - 哈马拉生物碱
• 英文名称: 3-(6-(trifluoromethoxy)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol
• CAS: 1206830-95-6
• 化学式: C₁₈H₁₅F₃N₂O₂
• 分子量: 348.325
• InChiKey: XVVYGZCGEBJOHK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.01
• 重原子数：
  25.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  57.28
• 氢给体数：
  3.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  Boc-beta-丙氨酸 、 3-(6-(trifluoromethoxy)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol 在 N-羟基-7-氮杂苯并三氮唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 作用下， 以 N,N-二甲基乙酰胺 为溶剂， 生成
  参考文献：
  名称：

  The discovery of tetrahydro-β-carbolines as inhibitors of the kinesin Eg5

  摘要：

  A series of tetrahydro-beta-carbolines were identified by HTS as inhibitors of the kinesin Eg5. Molecular modeling and medicinal chemistry techniques were employed to explore the SAR for this series with a focus of removing potential metabolic liabilities and improving cellular potency. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.11.012
• 作为产物：
  描述：

  5-三氟甲氧基色胺 、 间羟基苯甲醛 在 溶剂黄146 作用下， 生成 3-(6-(trifluoromethoxy)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol
  参考文献：
  名称：

  The discovery of tetrahydro-β-carbolines as inhibitors of the kinesin Eg5

  摘要：

  A series of tetrahydro-beta-carbolines were identified by HTS as inhibitors of the kinesin Eg5. Molecular modeling and medicinal chemistry techniques were employed to explore the SAR for this series with a focus of removing potential metabolic liabilities and improving cellular potency. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.11.012