tert-butyl (3,5-bis(trifluoromethyl)benzyl)((6-(4-fluoro-2-methylphenyl)-5-oxo-2,3,4,5-tetrahydropyrazin-2-yl)methyl)carbamate | 1208864-74-7

• 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: tert-butyl (3,5-bis(trifluoromethyl)benzyl)((6-(4-fluoro-2-methylphenyl)-5-oxo-2,3,4,5-tetrahydropyrazin-2-yl)methyl)carbamate
• CAS: 1208864-74-7
• 化学式: C₂₆H₂₆F₇N₃O₃
• 分子量: 561.5
• InChiKey: DFWFQSXDYSTXLY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  39.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  71.0
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  tert-butyl (3,5-bis(trifluoromethyl)benzyl)((6-(4-fluoro-2-methylphenyl)-5-oxo-2,3,4,5-tetrahydropyrazin-2-yl)methyl)carbamate 在 palladium 10% on activated carbon 、 氢气 作用下， 以 甲醇 为溶剂， 反应 3.0h， 以67%的产率得到
  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：

  ethyl 2-(4-fluoro-2-methylphenyl)-2-oxoacetate 、 tert-butyl (3,5-bis(trifluoromethyl)benzyl)(2,3-diaminopropyl)carbamate 以 乙醇 为溶剂， 反应 24.0h， 以60%的产率得到tert-butyl (3,5-bis(trifluoromethyl)benzyl)((6-(4-fluoro-2-methylphenyl)-5-oxo-2,3,4,5-tetrahydropyrazin-2-yl)methyl)carbamate
  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