9-(3,5-Bis-trifluoromethyl-benzyl)-3-morpholin-4-yl-1-phenyl-6,7,8,9-tetrahydro-5-oxa-2,9-diaza-benzocycloocten-10-one

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 9-(3,5-Bis-trifluoromethyl-benzyl)-3-morpholin-4-yl-1-phenyl-6,7,8,9-tetrahydro-5-oxa-2,9-diaza-benzocycloocten-10-one
• 英文别名: 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-morpholin-4-yl-7-phenyl-3,4-dihydro-2H-pyrido[4,3-b][1,5]oxazocin-6-one
• 化学式: C₂₈H₂₅F₆N₃O₃
• 分子量: 565.515
• InChiKey: HVVXOEOURPNUSM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  40
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  54.9
• 氢给体数：
  0
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  7-phenyl-3,4,5,6-tetrahydro-2H-pyrido[4,5-b]-1,5-oxazocine-6-one 在 间氯过氧苯甲酸 、 三氯氧磷 作用下， 以 二氯甲烷 为溶剂， 反应 30.0h， 生成 9-(3,5-Bis-trifluoromethyl-benzyl)-3-morpholin-4-yl-1-phenyl-6,7,8,9-tetrahydro-5-oxa-2,9-diaza-benzocycloocten-10-one
  参考文献：
  名称：

  Design and synthesis of novel 9-substituted-7-aryl-3,4,5,6-tetrahydro-2H-pyrido[4,3-b]- and [2,3-b]-1,5-oxazocin-6-ones as NK1 antagonists

  摘要：

  Novel 9-substituted-7-aryl-3,4,5,6-tetrahydro-2H-pyrido[4,3-b]- and [2,3-b]-1,5-oxazocin-6-ones were designed and prepared as part of a search for NK1 antagonists. Structure-activity relationship studies indicated that the conformational restriction resulting from the incorporation of an oxazocine ring and the presence of a terminal heteroatom on the cyclic amino group at the C-9 position play important roles in NK1, receptor recognition. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.12.091

文献信息

• Design and synthesis of novel 9-substituted-7-aryl-3,4,5,6-tetrahydro-2H-pyrido[4,3-b]- and [2,3-b]-1,5-oxazocin-6-ones as NK1 antagonists
  作者：Shigeki Seto、Asao Tanioka、Makoto Ikeda、Shigeru Izawa

  DOI：10.1016/j.bmcl.2004.12.091

  日期：2005.3

  Novel 9-substituted-7-aryl-3,4,5,6-tetrahydro-2H-pyrido[4,3-b]- and [2,3-b]-1,5-oxazocin-6-ones were designed and prepared as part of a search for NK1 antagonists. Structure-activity relationship studies indicated that the conformational restriction resulting from the incorporation of an oxazocine ring and the presence of a terminal heteroatom on the cyclic amino group at the C-9 position play important roles in NK1, receptor recognition. (c) 2005 Elsevier Ltd. All rights reserved.