(1S,2R)-1-(3,4-dichlorophenyl)-2-((4-(3-(dimethylamino)-3-oxopropyl)piperazin-1-yl)methyl)-N-(4-fluorobenzyl)-N-methylcyclopropanecarboxamide | 1280479-75-5

• 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: (1S,2R)-1-(3,4-dichlorophenyl)-2-((4-(3-(dimethylamino)-3-oxopropyl)piperazin-1-yl)methyl)-N-(4-fluorobenzyl)-N-methylcyclopropanecarboxamide
• 英文别名: (1S,2R)-1-(3,4-dichlorophenyl)-2-[[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
• CAS: 1280479-75-5
• 化学式: C₂₈H₃₅Cl₂FN₄O₂
• 分子量: 549.516
• InChiKey: UBLMHOGWPZTKCS-RBISFHTESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  37
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  47.1
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  N-甲基-4-氟苄胺 在 aluminum (III) chloride 作用下， 以 1,2-二氯乙烷 为溶剂， 反应 1.5h， 生成 (1S,2R)-1-(3,4-dichlorophenyl)-2-((4-(3-(dimethylamino)-3-oxopropyl)piperazin-1-yl)methyl)-N-(4-fluorobenzyl)-N-methylcyclopropanecarboxamide
  参考文献：
  名称：

  Identification of a new series of non-peptidic NK3 receptor antagonists

  摘要：

  The identification and structure-activity relationships of 2-aminomethyl-1-aryl cyclopropane carboxamides as novel NK3 receptor antagonists are reported. The compound series was optimized to give analogues with low nanomolar binding to the NK3 receptor and brain exposure, leading to activity in vivo in the senktide-induced hypoactivity model in gerbils. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.12.135

文献信息

• Identification of a new series of non-peptidic NK3 receptor antagonists
  作者：Karsten Juhl、Tore Hansen、Jan Kehler、Nikolay A. Khanzhin、Morten B. Nørgaard、Thomas Ruhland、Dorrit B. Larsen、Klaus G. Jensen、Björn Steiniger-Brach、Søren M. Nielsen、Klaus B. Simonsen

  DOI：10.1016/j.bmcl.2010.12.135

  日期：2011.3

  The identification and structure-activity relationships of 2-aminomethyl-1-aryl cyclopropane carboxamides as novel NK3 receptor antagonists are reported. The compound series was optimized to give analogues with low nanomolar binding to the NK3 receptor and brain exposure, leading to activity in vivo in the senktide-induced hypoactivity model in gerbils. (C) 2011 Elsevier Ltd. All rights reserved.