(4R,5S)-5-[(R)-1-(3,5-Bis-trifluoromethyl-phenyl)-ethoxy]-4-(4-fluoro-phenyl)-azepan-2-one | 894790-92-2

• 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: (4R,5S)-5-[(R)-1-(3,5-Bis-trifluoromethyl-phenyl)-ethoxy]-4-(4-fluoro-phenyl)-azepan-2-one
• 英文别名: (4R,5S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)azepan-2-one；(4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)azepan-2-one
• CAS: 894790-92-2
• 化学式: C₂₂H₂₀F₇NO₂
• 分子量: 463.395
• InChiKey: CNWUKDYFDDUVSI-DPMMWBKBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  32
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  38.3
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  (4R,5S)-5-[(R)-1-(3,5-Bis-trifluoromethyl-phenyl)-ethoxy]-4-(4-fluoro-phenyl)-azepan-2-one 、 肼基甲酸乙酯 在 trimethoxonium tetrafluoroborate 作用下， 以 二氯甲烷 、 乙醇 为溶剂， 以35%的产率得到(7S,8R)-7-[(R)-1-(3,5-Bis-trifluoromethyl-phenyl)-ethoxy]-8-(4-fluoro-phenyl)-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one
  参考文献：
  名称：

  NK1 antagonists based on seven membered lactam scaffolds

  摘要：

  A new class of high affinity hNK(1)R antagonists based on seven-membered ring cores has been identified. This series, with relatively simple, compact structures, includes compounds with high affinity, good selectivity, and promising in vivo properties. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.02.080
• 作为产物：
  描述：

  (7R,8S)-8-[(R)-1-(3,5-Bis-trifluoromethyl-phenyl)-ethoxy]-7-(4-fluoro-phenyl)-1,4-dioxa-spiro[4.5]decane 在 sodium azide 、 四氯化钛 、 三氟乙酸 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 生成 (4R,5S)-5-[(R)-1-(3,5-Bis-trifluoromethyl-phenyl)-ethoxy]-4-(4-fluoro-phenyl)-azepan-2-one
  参考文献：
  名称：

  NK1 antagonists based on seven membered lactam scaffolds

  摘要：

  A new class of high affinity hNK(1)R antagonists based on seven-membered ring cores has been identified. This series, with relatively simple, compact structures, includes compounds with high affinity, good selectivity, and promising in vivo properties. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.02.080

文献信息

• NK1 antagonists based on seven membered lactam scaffolds
  作者：Jason M. Elliott、Emma J. Carlson、Gary G. Chicchi、Olivier Dirat、Maria Dominguez、Ute Gerhard、Richard Jelley、A. Brian Jones、Marc M. Kurtz、Kwei lan Tsao、Alan Wheeldon

  DOI：10.1016/j.bmcl.2006.02.080

  日期：2006.6

  A new class of high affinity hNK(1)R antagonists based on seven-membered ring cores has been identified. This series, with relatively simple, compact structures, includes compounds with high affinity, good selectivity, and promising in vivo properties. (c) 2006 Elsevier Ltd. All rights reserved.