(R)-3-(4-(3-((tert-butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoyl)piperazine-1-carbonyl)benzoic acid | 910550-98-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (R)-3-(4-(3-((tert-butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoyl)piperazine-1-carbonyl)benzoic acid
• CAS: 910550-98-0
• 化学式: C₂₇H₃₀F₃N₃O₆
• 分子量: 549.547
• InChiKey: HSCYSQFDQBCLTA-LJQANCHMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.61
• 重原子数：
  39.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  116.25
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  (R)-3-(4-(3-((tert-butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoyl)piperazine-1-carbonyl)benzoic acid 在 盐酸 作用下， 以 甲醇 、 乙醚 为溶剂， 生成 3-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid
  参考文献：
  名称：

  Dipeptidyl peptidase-4 inhibitor with β-amino amide scaffold: Synthesis, SAR and biological evaluation

  摘要：

  Inhibitors of dipeptidyl peptidase-4 (DPP4) have been shown to be effective treatments for type 2 diabetes. Several series of beta-amino amide containing piperazine derivatives have been prepared and evaluated as a inhibitor of DPP4. Finally compound 5m was selected for further evaluation. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.07.019
• 作为产物：
  描述：

  3-(4-tert-butoxycarbonylpiperazine-1-carbonyl)benzoic acid 在 盐酸 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 甲醇 、 乙醚 为溶剂， 生成 (R)-3-(4-(3-((tert-butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoyl)piperazine-1-carbonyl)benzoic acid
  参考文献：
  名称：

  Dipeptidyl peptidase-4 inhibitor with β-amino amide scaffold: Synthesis, SAR and biological evaluation

  摘要：

  Inhibitors of dipeptidyl peptidase-4 (DPP4) have been shown to be effective treatments for type 2 diabetes. Several series of beta-amino amide containing piperazine derivatives have been prepared and evaluated as a inhibitor of DPP4. Finally compound 5m was selected for further evaluation. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.07.019