1-{2-[(1S)-1-((S)-tert-butylsulfinylamino)-3-methylbutyl]-4-trifluoromethylphenyl}-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propionyl]piperazine | 943521-72-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 1-{2-[(1S)-1-((S)-tert-butylsulfinylamino)-3-methylbutyl]-4-trifluoromethylphenyl}-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propionyl]piperazine
• CAS: 943521-72-0
• 化学式: C₂₉H₃₉Cl₂F₃N₄O₂S
• 分子量: 635.621
• InChiKey: UJYZKULQGMAICB-JTZMKYNCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.37
• 重原子数：
  41.0
• 可旋转键数：
  9.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  78.67
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  1-{2-[(1S)-1-((S)-tert-butylsulfinylamino)-3-methylbutyl]-4-trifluoromethylphenyl}-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propionyl]piperazine 、 琥珀半醛 在 三乙酰氧基硼氢化钠 、 溶剂黄146 作用下， 以 水 、 1,2-二氯乙烷 为溶剂， 生成
  参考文献：
  名称：

  Pyrrolidinones as orally bioavailable antagonists of the human melanocortin-4 receptor with anti-cachectic activity

  摘要：

  A series of pyrrolidinones derived from phenylalanines were synthesized as potent antagonists of the human melanocortin-4 receptor. These compounds showed high potencies and selectivities, and several of them had good oral bioavailabilities. In addition, 12e demonstrated in vivo efficacy in a murine cachexia model. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2007.05.026
• 作为产物：
  描述：

  1-{2-[(1S)-1-((S)-tert-butylsulfinylamino)-3-methylbutyl]-4-trifluoromethylphenyl}-4-[(2R)-2-(tert-butoxycarbonylamino)-3-(2,4-dichlorophenyl)propionyl]piperazine 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 生成 1-{2-[(1S)-1-((S)-tert-butylsulfinylamino)-3-methylbutyl]-4-trifluoromethylphenyl}-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propionyl]piperazine
  参考文献：
  名称：

  Pyrrolidinones as orally bioavailable antagonists of the human melanocortin-4 receptor with anti-cachectic activity

  摘要：

  A series of pyrrolidinones derived from phenylalanines were synthesized as potent antagonists of the human melanocortin-4 receptor. These compounds showed high potencies and selectivities, and several of them had good oral bioavailabilities. In addition, 12e demonstrated in vivo efficacy in a murine cachexia model. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2007.05.026