methyl N-[[1-[(2-methoxyphenyl)methylamino]cyclopropyl]-phenylmethyl]-N-methylcarbamate | 342777-58-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: methyl N-[[1-[(2-methoxyphenyl)methylamino]cyclopropyl]-phenylmethyl]-N-methylcarbamate
• CAS: 342777-58-6
• 化学式: C₂₁H₂₆N₂O₃
• 分子量: 354.449
• InChiKey: KTLRLLCQHZLDCZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  26
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  50.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  methyl N-[[1-[(2-methoxyphenyl)methylamino]cyclopropyl]-phenylmethyl]-N-methylcarbamate 在 氢溴酸 、 溶剂黄146 作用下， 以64%的产率得到(2-Methoxy-benzyl)-[1-(methylamino-phenyl-methyl)-cyclopropyl]-amine
  参考文献：
  名称：

  Synthesis, modelling and NK1 antagonist evaluation of a non-rigid cyclopropane-containing analogue of CP-99,994

  摘要：

  A non-rigid cyclopropane-containing diamine analogue of CP-99,994 was synthesised and was found to have only moderate NK1 receptor binding affinity. Molecular dynamics calculations of the conformational space of the former compound gave good correlation between observed activity and a recently published pharmacophore model, lending predictive value to the latter. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00020-8
• 作为产物：
  描述：

  methyl N-[[1-(dibenzylamino)cyclopropyl]-phenylmethyl]carbamate 在 palladium dihydroxide sodium hydroxide 、 lithium aluminium tetrahydride 、 氢气 、 sodium cyanoborohydride 、 溶剂黄146 作用下， 以 四氢呋喃 、 甲醇 、 氯仿 为溶剂， 生成 methyl N-[[1-[(2-methoxyphenyl)methylamino]cyclopropyl]-phenylmethyl]-N-methylcarbamate
  参考文献：
  名称：

  Synthesis, modelling and NK1 antagonist evaluation of a non-rigid cyclopropane-containing analogue of CP-99,994

  摘要：

  A non-rigid cyclopropane-containing diamine analogue of CP-99,994 was synthesised and was found to have only moderate NK1 receptor binding affinity. Molecular dynamics calculations of the conformational space of the former compound gave good correlation between observed activity and a recently published pharmacophore model, lending predictive value to the latter. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00020-8

文献信息

• Synthesis, modelling and NK1 antagonist evaluation of a non-rigid cyclopropane-containing analogue of CP-99,994
  作者：David J. Aitken、Sandrine Ongeri、Danielle Vallée-Goyet、Jean-Claude Gramain、Henri-Philippe Husson

  DOI：10.1016/s0960-894x(01)00020-8

  日期：2001.3

  A non-rigid cyclopropane-containing diamine analogue of CP-99,994 was synthesised and was found to have only moderate NK1 receptor binding affinity. Molecular dynamics calculations of the conformational space of the former compound gave good correlation between observed activity and a recently published pharmacophore model, lending predictive value to the latter. (C) 2001 Elsevier Science Ltd. All rights reserved.