1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2,3-dihydropyridin-4-one | 344613-24-7

• 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-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2,3-dihydropyridin-4-one
• CAS: 344613-24-7
• 化学式: C₁₅H₁₅FN₂O
• 分子量: 258.295
• InChiKey: ZWBTVIWHWZHNAN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  36.1
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2,3-dihydropyridin-4-one 在 硫酸 作用下， 以60%的产率得到9-fluoro-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-one
  参考文献：
  名称：

  Spatial requirements of the antagonist binding site of the NK2 receptor

  摘要：

  Computer-aided modelling has been used to identify a putative antagonist binding site in the tachykinin NK2 receptor. In order to validate the implied spatial requirements for this region, a series of compounds, based on the potent antagonist GR 149861 have been synthesised and their binding affinities established. Our findings suggest the presence of a large hydrophobic cavity in the putative binding crevice of GR 149861. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00074-9
• 作为产物：
  描述：

  5-氟色胺 在 potassium carbonate 、 间氯过氧苯甲酸 作用下， 以 乙醇 为溶剂， 生成 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2,3-dihydropyridin-4-one
  参考文献：
  名称：

  Spatial requirements of the antagonist binding site of the NK2 receptor

  摘要：

  Computer-aided modelling has been used to identify a putative antagonist binding site in the tachykinin NK2 receptor. In order to validate the implied spatial requirements for this region, a series of compounds, based on the potent antagonist GR 149861 have been synthesised and their binding affinities established. Our findings suggest the presence of a large hydrophobic cavity in the putative binding crevice of GR 149861. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00074-9

文献信息

• Spatial requirements of the antagonist binding site of the NK2 receptor
  作者：Mohammed A. Ali、Nirmala Bhogal、Colin W.G. Fishwick、John B.C. Findlay

  DOI：10.1016/s0960-894x(01)00074-9

  日期：2001.3

  Computer-aided modelling has been used to identify a putative antagonist binding site in the tachykinin NK2 receptor. In order to validate the implied spatial requirements for this region, a series of compounds, based on the potent antagonist GR 149861 have been synthesised and their binding affinities established. Our findings suggest the presence of a large hydrophobic cavity in the putative binding crevice of GR 149861. (C) 2001 Elsevier Science Ltd. All rights reserved.