1-Oxa-7-azaspiro[4.5]decane-7-carboxylic acid,3-methylene-6-phenyl-,1,1-dimethylethyl ester,(5R,6S)- | 200956-06-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 1-Oxa-7-azaspiro[4.5]decane-7-carboxylic acid,3-methylene-6-phenyl-,1,1-dimethylethyl ester,(5R,6S)-
• 英文别名: tert-butyl (5R,10S)-3-methylidene-10-phenyl-1-oxa-9-azaspiro[4.5]decane-9-carboxylate
• CAS: 200956-06-5
• 化学式: C₂₀H₂₇NO₃
• 分子量: 329.439
• InChiKey: LUFXFYGQGMZUJD-FXAWDEMLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  24
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  38.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-Oxa-7-azaspiro[4.5]decane-7-carboxylic acid,3-methylene-6-phenyl-,1,1-dimethylethyl ester,(5R,6S)- 在 臭氧 、 二甲基硫 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 16.0h， 生成 (5R,6S)-3-Oxo-6-phenyl-1-oxa-7-aza-spiro[4.5]decane-7-carboxylic acid tert-butyl ester
  参考文献：
  名称：

  Spirocyclic NK1 antagonists II: [4.5]-spiroethers

  摘要：

  A series of novel spiroether-based neurokinin-1 (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)00509-7
• 作为产物：
  描述：

  cis-(3S)-hydroxy-(2S)-phenylpiperidine 在 光气 、 正丁基锂 、 二甲基亚砜 、 三乙胺 、 zinc(II) chloride 作用下， 以 四氢呋喃 、 正己烷 、 二氯甲烷 为溶剂， 生成 1-Oxa-7-azaspiro[4.5]decane-7-carboxylic acid,3-methylene-6-phenyl-,1,1-dimethylethyl ester,(5R,6S)-
  参考文献：
  名称：

  Spirocyclic NK1 antagonists II: [4.5]-spiroethers

  摘要：

  A series of novel spiroether-based neurokinin-1 (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)00509-7

文献信息

• Spiro-azacyclic derivatives, their preparation and their use as
  申请人：Merck Sharp & Dohme Ltd.

  公开号：US06046195A1

  公开（公告）日：2000-04-04

  The present invention relates to certain spiro-azacyclic derivatives which are tachykinin antagonists and are useful, for example, in the treatment or prevention of pain, inflammation, migraine, emesis and postherpetic neuralgia.

  本发明涉及某些螺环氮杂环衍生物，其是速激肽拮抗剂，并且可用于治疗或预防疼痛、炎症、偏头痛、恶心和带状疱疹后神经痛等症状。
• SPIRO-AZACYCLIC DERIVATIVES, THEIR PREPARATION AND THEIR USE AS TACHYKININ ANTAGONISTS
  申请人：MERCK SHARP & DOHME LTD.

  公开号：EP0929554B1

  公开（公告）日：2006-03-15
• US6046195A
  申请人：——

  公开号：US6046195A

  公开（公告）日：2000-04-04
• Spirocyclic NK1 antagonists II: [4.5]-spiroethers
  作者：Brian J. Williams、Margaret A. Cascieri、Gary G. Chicchi、Timothy Harrison、Andrew P. Owens、Simon N. Owen、Nadia M.J. Rupniak、David F. Tattersall、Angela Williams、Christopher J. Swain

  DOI：10.1016/s0960-894x(02)00509-7

  日期：2002.10

  A series of novel spiroether-based neurokinin-1 (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.