3-(3,5-bis(trifluoromethyl)phenyl)-5,6-dihydropyrazin-2(1H)-one | 1208864-80-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-(3,5-bis(trifluoromethyl)phenyl)-5,6-dihydropyrazin-2(1H)-one
• CAS: 1208864-80-5
• 化学式: C₁₂H₈F₆N₂O
• 分子量: 310.199
• InChiKey: WQYQSTUVZCOJSZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.64
• 重原子数：
  21.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  41.46
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  3-(3,5-bis(trifluoromethyl)phenyl)-5,6-dihydropyrazin-2(1H)-one 在 1% Pd/C 、 氢气 作用下， 以 甲醇 为溶剂， 20.0 ℃ 、101.33 kPa 条件下， 反应 3.0h， 以100%的产率得到3-(3,5-Bis-trifluoromethyl-phenyl)-piperazin-2-one
  参考文献：
  名称：

  Synthesis and pharmacological characterization of constrained analogues of Vestipitant as in vitro potent and orally active NK1 receptor antagonists

  摘要：

  A focused exploration targeting conformationally restricted analogues of Vestipitant, resulted in the discovery of novel, in vitro potent NK1 antagonists. In particular, two of the compounds reported exhibited a good pharmacokinetic (PK) profile and produced anxiolytic-like effects in the gerbil foot tapping (GFT) in vivo model. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.11.078
• 作为产物：
  描述：

  乙二胺 、 [3,5-双(三氟甲基)苯基](氧代)乙酸乙酯 在 sodium sulfate 作用下， 以 甲苯 为溶剂， 反应 16.0h， 以32%的产率得到3-(3,5-bis(trifluoromethyl)phenyl)-5,6-dihydropyrazin-2(1H)-one
  参考文献：
  名称：

  Synthesis and pharmacological characterization of constrained analogues of Vestipitant as in vitro potent and orally active NK1 receptor antagonists

  摘要：

  A focused exploration targeting conformationally restricted analogues of Vestipitant, resulted in the discovery of novel, in vitro potent NK1 antagonists. In particular, two of the compounds reported exhibited a good pharmacokinetic (PK) profile and produced anxiolytic-like effects in the gerbil foot tapping (GFT) in vivo model. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.11.078