9-(3,5-Bis-trifluoromethyl-benzyl)-3-chloro-1-phenyl-6,7,8,9-tetrahydro-5-oxa-2,9-diaza-benzocycloocten-10-one | 607739-58-2

• 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-chloro-1-phenyl-6,7,8,9-tetrahydro-5-oxa-2,9-diaza-benzocycloocten-10-one
• CAS: 607739-58-2
• 化学式: C₂₄H₁₇ClF₆N₂O₂
• 分子量: 514.855
• InChiKey: BCUZACNIMAUXFQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.86
• 重原子数：
  35.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  42.43
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  吗啉 、 9-(3,5-Bis-trifluoromethyl-benzyl)-3-chloro-1-phenyl-6,7,8,9-tetrahydro-5-oxa-2,9-diaza-benzocycloocten-10-one 反应 5.0h， 以57%的产率得到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
• 作为产物：
  描述：

  9-(3,5-Bis-trifluoromethyl-benzyl)-2-oxy-1-phenyl-6,7,8,9-tetrahydro-5-oxa-2,9-diaza-benzocycloocten-10-one 在 三氯氧磷 作用下， 反应 1.0h， 以99%的产率得到9-(3,5-Bis-trifluoromethyl-benzyl)-3-chloro-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