Tert-butyl 2-(4-benzylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate | 1276871-35-2

• 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: Tert-butyl 2-(4-benzylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
• CAS: 1276871-35-2
• 化学式: C₂₁H₃₁N₃O₃
• 分子量: 373.495
• InChiKey: QUGQAALEZCGFER-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  27
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  53.1
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  Tert-butyl 2-(4-benzylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 6.0h， 生成 (4-Benzylpiperazin-1-yl)-pyrrolidin-2-ylmethanone
  参考文献：
  名称：

  Inhibition of Ebola Virus Infection: Identification of Niemann-Pick C1 as the Target by Optimization of a Chemical Probe

  摘要：

  A high-throughput screen identified adamantane dipeptide 1 as an inhibitor of Ebola virus (EboV) infection. Hit-to-lead optimization to determine the structure-activity relationship (SAR) identified the more potent EboV inhibitor 2 and a photoaffinity labeling agent 3. These antiviral compounds were employed to identify the target as Niemann-Pick C1 (NPC1), a host protein that binds the EboV glycoprotein and is essential for infection. These studies establish NPC1 as a promising target for antiviral therapy.

  DOI：

  10.1021/ml300370k
• 作为产物：
  描述：

  1-苄基哌嗪 、 N-tert-butoxycarbonyl-proline 在 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 18.0h， 生成 Tert-butyl 2-(4-benzylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
  参考文献：
  名称：

  Inhibition of Ebola Virus Infection: Identification of Niemann-Pick C1 as the Target by Optimization of a Chemical Probe

  摘要：

  A high-throughput screen identified adamantane dipeptide 1 as an inhibitor of Ebola virus (EboV) infection. Hit-to-lead optimization to determine the structure-activity relationship (SAR) identified the more potent EboV inhibitor 2 and a photoaffinity labeling agent 3. These antiviral compounds were employed to identify the target as Niemann-Pick C1 (NPC1), a host protein that binds the EboV glycoprotein and is essential for infection. These studies establish NPC1 as a promising target for antiviral therapy.

  DOI：

  10.1021/ml300370k

文献信息

• Urea derivatives as calcium channel blockers
  申请人：Pajouhesh Hassan

  公开号：US20060063775A1

  公开（公告）日：2006-03-23

  Urea derivatives which comprise piperidine or piperazine rings and further substitution are effective in ameliorating conditions characterized by unwanted calcium ion channel activity.

  含有哌啶或哌嗪环及其进一步取代的尿素衍生物，在改善由不良钙离子通道活性所表征的状况方面效果显著。
• UREA DERIVATIVES AS CALCIUM CHANNEL BLOCKERS
  申请人：Pajouhesh Hassan

  公开号：US20080207633A1

  公开（公告）日：2008-08-28

  Urea derivatives which comprise piperidine or piperazine rings and further substitution are effective in ameliorating conditions characterized by unwanted calcium ion channel activity.

  含有哌啶或哌嗪环且进一步置换的尿素衍生物对于改善由于不必要的钙离子通道活性所表现出的情况是有效的。
• EP1784401A4
  申请人：——

  公开号：EP1784401A4

  公开（公告）日：2009-07-15
• US7378420B2
  申请人：——

  公开号：US7378420B2

  公开（公告）日：2008-05-27
• US7649092B2
  申请人：——

  公开号：US7649092B2

  公开（公告）日：2010-01-19