[(S)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-1-phenyl-ethyl]-methyl-(1H-tetrazol-5-ylmethyl)-amine | 156101-83-6

• 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: [(S)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-1-phenyl-ethyl]-methyl-(1H-tetrazol-5-ylmethyl)-amine
• 英文别名: (1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-1-phenyl-N-(2H-tetrazol-5-ylmethyl)ethanamine
• CAS: 156101-83-6
• 化学式: C₂₀H₁₉F₆N₅O
• 分子量: 459.394
• InChiKey: HKEDNGJQBGWNSF-QGZVFWFLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  32
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  66.9
• 氢给体数：
  1
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  重氮甲烷 、 [(S)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-1-phenyl-ethyl]-methyl-(1H-tetrazol-5-ylmethyl)-amine 以 乙醚 为溶剂， 生成 [(S)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-1-phenyl-ethyl]-methyl-(2-methyl-2H-tetrazol-5-ylmethyl)-amine 、 [(S)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-1-phenyl-ethyl]-methyl-(1-methyl-1H-tetrazol-5-ylmethyl)-amine
  参考文献：
  名称：

  High affinity phenylglycinol-based NK 1 receptor antagonists

  摘要：

  Heterocyclic replacements for the carboxamido group of the previously disclosed phenylglycinol-based human NK1 (hNK(1)) receptor antagonists have been investigated, ultimately leading to acyclic compounds with sub-nanomolar affinity for the hNK(1) receptor. (C) 1997 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(97)10163-9
• 作为产物：
  描述：

  (S)-2-((3,5-Bis(trifluoromethyl)phenyl)methyloxy)-1-phenyl-1-(N-t-butoxycarbonylamino)ethane 在 N-甲基吡咯烷酮 、 sodium azide 、 三乙胺盐酸盐 、 sodium hydride 、 potassium carbonate 、 三氟乙酸 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 [(S)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-1-phenyl-ethyl]-methyl-(1H-tetrazol-5-ylmethyl)-amine
  参考文献：
  名称：

  High affinity phenylglycinol-based NK 1 receptor antagonists

  摘要：

  Heterocyclic replacements for the carboxamido group of the previously disclosed phenylglycinol-based human NK1 (hNK(1)) receptor antagonists have been investigated, ultimately leading to acyclic compounds with sub-nanomolar affinity for the hNK(1) receptor. (C) 1997 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(97)10163-9

文献信息

• High affinity phenylglycinol-based NK 1 receptor antagonists
  作者：A.P Owens、T Harrison、J.D Moseley、C.J Swain、S Sadowski、M.A Cascieri

  DOI：10.1016/s0960-894x(97)10163-9

  日期：1998.1

  Heterocyclic replacements for the carboxamido group of the previously disclosed phenylglycinol-based human NK1 (hNK(1)) receptor antagonists have been investigated, ultimately leading to acyclic compounds with sub-nanomolar affinity for the hNK(1) receptor. (C) 1997 Elsevier Science Ltd. All rights reserved.