(5S,6S,9S)-5-(4-fluorophenyl)-9-[2-(trifluoromethyl)phenyl]-1,7-dioxa-4-azaspiro[5.5]undecane | 180533-45-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• 英文名称: (5S,6S,9S)-5-(4-fluorophenyl)-9-[2-(trifluoromethyl)phenyl]-1,7-dioxa-4-azaspiro[5.5]undecane
• CAS: 180533-45-3
• 化学式: C₂₁H₂₁F₄NO₂
• 分子量: 395.397
• InChiKey: SJKYOVFCBLAVEU-UIAACRFSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  28
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  30.5
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  (5S,6S,9S)-5-(4-fluorophenyl)-9-[2-(trifluoromethyl)phenyl]-1,7-dioxa-4-azaspiro[5.5]undecane 在 sodium azide 、 potassium carbonate 作用下， 以 二甲基亚砜 、 N,N-二甲基甲酰胺 为溶剂， 生成 (5S,6S,9S)-4-(5-Chloromethyl-1H-[1,2,3]triazol-4-ylmethyl)-5-(4-fluoro-phenyl)-9-(2-trifluoromethyl-phenyl)-1,7-dioxa-4-aza-spiro[5.5]undecane
  参考文献：
  名称：

  Spirocyclic NK1 antagonists I: [4.5] and [5.5]-Spiroketals

  摘要：

  A series of novel spiroketal-based NK1 antagonists is described. The effect of modifications to the spiroether ring and aromatic substituents are discussed, leading to the identification of compounds with high affinity and excellent CNS penetration. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00506-1
• 作为产物：
  描述：

  (5S,6S,9S)-4-Benzyl-5-(4-fluoro-phenyl)-9-(2-trifluoromethyl-phenyl)-1,7-dioxa-4-aza-spiro[5.5]undecane 在 palladium on activated charcoal 氢气 、 氢气 作用下， 以 甲醇 为溶剂， 生成 (5S,6S,9S)-5-(4-fluorophenyl)-9-[2-(trifluoromethyl)phenyl]-1,7-dioxa-4-azaspiro[5.5]undecane
  参考文献：
  名称：

  Spirocyclic NK1 antagonists I: [4.5] and [5.5]-Spiroketals

  摘要：

  A series of novel spiroketal-based NK1 antagonists is described. The effect of modifications to the spiroether ring and aromatic substituents are discussed, leading to the identification of compounds with high affinity and excellent CNS penetration. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00506-1

文献信息

• Spirocyclic NK1 antagonists I: [4.5] and [5.5]-Spiroketals
  作者：Eileen M Seward、Emma Carlson、Timothy Harrison、Karen E Haworth、Richard Herbert、Fintan J Kelleher、Marc M Kurtz、Jonathan Moseley、Simon N Owen、Andrew P Owens、Sharon J Sadowski、Christopher J Swain、Brian J Williams

  DOI：10.1016/s0960-894x(02)00506-1

  日期：2002.9

  A series of novel spiroketal-based NK1 antagonists is described. The effect of modifications to the spiroether ring and aromatic substituents are discussed, leading to the identification of compounds with high affinity and excellent CNS penetration. (C) 2002 Elsevier Science Ltd. All rights reserved.