N-[(4-fluorophenyl)methyl]-3-(3-phenylpropylamino)propanamide | 1046471-67-3

• 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: N-[(4-fluorophenyl)methyl]-3-(3-phenylpropylamino)propanamide
• CAS: 1046471-67-3
• 化学式: C₁₉H₂₃FN₂O
• 分子量: 314.403
• InChiKey: FBKSKBQMSBLINN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  23
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  41.1
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  N-[(4-fluorophenyl)methyl]-3-(3-phenylpropylamino)propanamide 、 草酸二乙酯 在 sodium ethanolate 作用下， 反应 2.0h， 生成 N-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-1-(3-phenylpropyl)-2H-pyrrole-3-carboxamide
  参考文献：
  名称：

  4-Hydroxy-5-pyrrolinone-3-carboxamide HIV-1 integrase inhibitors

  摘要：

  The viral enzyme integrase is essential for the replication of HIV-1 and, after the discovery of Isentress (TM), represents a validated target for anti-retroviral therapy. Incorporation of the dihydroxycarbonyl pharmacophore into a pyrrolinone scaffold led to the discovery of 5-pyrrolinone-3-carboxamides as a structurally diverse class of HIV-1 integrase inhibitors. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.06.056
• 作为产物：
  描述：

  N-(4-氟苄基)丙烯酰胺 、 3-苯基-1-丙胺 以 乙醇 为溶剂， 反应 12.0h， 生成 N-[(4-fluorophenyl)methyl]-3-(3-phenylpropylamino)propanamide
  参考文献：
  名称：

  4-Hydroxy-5-pyrrolinone-3-carboxamide HIV-1 integrase inhibitors

  摘要：

  The viral enzyme integrase is essential for the replication of HIV-1 and, after the discovery of Isentress (TM), represents a validated target for anti-retroviral therapy. Incorporation of the dihydroxycarbonyl pharmacophore into a pyrrolinone scaffold led to the discovery of 5-pyrrolinone-3-carboxamides as a structurally diverse class of HIV-1 integrase inhibitors. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.06.056

文献信息

• 4-Hydroxy-5-pyrrolinone-3-carboxamide HIV-1 integrase inhibitors
  作者：Paola Pace、Stéphane A.H. Spieser、Vincenzo Summa

  DOI：10.1016/j.bmcl.2008.06.056

  日期：2008.7

  The viral enzyme integrase is essential for the replication of HIV-1 and, after the discovery of Isentress (TM), represents a validated target for anti-retroviral therapy. Incorporation of the dihydroxycarbonyl pharmacophore into a pyrrolinone scaffold led to the discovery of 5-pyrrolinone-3-carboxamides as a structurally diverse class of HIV-1 integrase inhibitors. (C) 2008 Elsevier Ltd. All rights reserved.