| 885032-79-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吖庚因类
• CAS: 885032-79-1
• 化学式: C₁₉H₂₂F₅N₃O
• 分子量: 403.395
• InChiKey: WOQQCQUAYVPTTA-BXUZGUMPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.55
• 重原子数：
  28.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  53.07
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  螺[哌啶-4,4-[4h]吡啶并[2,3-d][1,3]噁嗪]-2(1h)-酮 、 、 对硝基苯基氯甲酸酯 在 三乙胺 作用下， 生成 N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(2,2,2-trifluoroethoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
  参考文献：
  名称：

  Orally bioavailable imidazoazepanes as calcitonin gene-related peptide (CGRP) receptor antagonists: Discovery of MK-2918

  摘要：

  In our ongoing efforts to develop CGRP receptor antagonists for the treatment of migraine, we aimed to improve upon telecagepant by targeting a compound with a lower projected clinical dose. Imidazoazepanes were identified as potent caprolactam replacements and SAR of the imidazole yielded the tertiary methyl ether as an optimal substituent for potency and hERG selectivity. Combination with the azabenzoxazinone spiropiperidine ultimately led to preclinical candidate 30 (MK-2918). (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.12.054
• 作为产物：
  描述：

  tert-butyl (3R,6S)-6-(2,3-difluorophenyl)-2-thioxoazepan-3-ylcarbamate 在 重铬酸吡啶 、 三氟乙酸 、 mercury dichloride 作用下， 以 乙醇 、 二氯甲烷 、 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Orally bioavailable imidazoazepanes as calcitonin gene-related peptide (CGRP) receptor antagonists: Discovery of MK-2918

  摘要：

  In our ongoing efforts to develop CGRP receptor antagonists for the treatment of migraine, we aimed to improve upon telecagepant by targeting a compound with a lower projected clinical dose. Imidazoazepanes were identified as potent caprolactam replacements and SAR of the imidazole yielded the tertiary methyl ether as an optimal substituent for potency and hERG selectivity. Combination with the azabenzoxazinone spiropiperidine ultimately led to preclinical candidate 30 (MK-2918). (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.12.054