1-{2-[(1S)-1-((S)-tert-butylsulfinylamino)-3-methylbutyl]-4-trifluoromethylphenyl}-4-[(2R)-2-(tert-butoxycarbonylamino)-3-(2,4-dichlorophenyl)propionyl]piperazine | 943521-74-2

• 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-(tert-butoxycarbonylamino)-3-(2,4-dichlorophenyl)propionyl]piperazine
• CAS: 943521-74-2
• 化学式: C₃₄H₄₇Cl₂F₃N₄O₄S
• 分子量: 735.739
• InChiKey: PVDTYMCOEQUOFG-JNBZNWDTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.94
• 重原子数：
  48.0
• 可旋转键数：
  10.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  90.98
• 氢给体数：
  2.0
• 氢受体数：
  5.0

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-(tert-butoxycarbonylamino)-3-(2,4-dichlorophenyl)propionyl]piperazine 在 盐酸 作用下， 以 1,4-二氧六环 、 甲醇 为溶剂， 反应 1.0h， 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：

  BOC-D-2,4-二氯苯丙氨酸 、 1-{4-trifluoromethyl-2-[(S)-3-methyl-1-((S)-tert-butylsulfinylamino)butyl]phenyl}piperazine 在 碳酸氢钠 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 以5.24 g的产率得到1-{2-[(1S)-1-((S)-tert-butylsulfinylamino)-3-methylbutyl]-4-trifluoromethylphenyl}-4-[(2R)-2-(tert-butoxycarbonylamino)-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