| 1192312-52-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• CAS: 1192312-52-9
• 化学式: C₂₃H₁₉FN₄O₃
• 分子量: 418.427
• InChiKey: GHWICCMCRSKETJ-CWSKOGRWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.87
• 重原子数：
  31.0
• 可旋转键数：
  3.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  94.07
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  trans-3-oxo-3H-spiro[4-aza-2-benzofuran-1,1'-cyclohexane]-4'-carboxylic acid 、 5-(4-fluorophenyl)pyrimidin-2-amine 在 吡啶 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 生成
  参考文献：
  名称：

  Identification of positron emission tomography ligands for NPY Y5 receptors in the brain

  摘要：

  A series of trans-3-oxospiro[(aza)isobenzofuran-1(3H),1'-cyclohexane]-4'-carboxamide derivatives were synthesized and profiled for NPY Y5 binding affinity, brain and CSF penetrability in rats, and susceptibility to human and mouse P-glycoprotein transporters in order to develop a PET ligand. Compound 12b exhibited an acceptable profile for a PET ligand, and [C-11]12b was successfully utilized in clinical settings as a Y5 PET ligand. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.07.103

文献信息

• Identification of positron emission tomography ligands for NPY Y5 receptors in the brain
  作者：Hirobumi Takahashi、Yuji Haga、Takunobu Shibata、Katsumasa Nonoshita、Toshihiro Sakamoto、Minoru Moriya、Tomoyuki Ohe、Masato Chiba、Yuko Mitobe、Hidefumi Kitazawa、Hisashi Iwaasa、Akane Ishihara、Yasuyuki Ishii、Akio Kanatani、Takehiro Fukami

  DOI：10.1016/j.bmcl.2009.07.103

  日期：2009.9

  A series of trans-3-oxospiro[(aza)isobenzofuran-1(3H),1'-cyclohexane]-4'-carboxamide derivatives were synthesized and profiled for NPY Y5 binding affinity, brain and CSF penetrability in rats, and susceptibility to human and mouse P-glycoprotein transporters in order to develop a PET ligand. Compound 12b exhibited an acceptable profile for a PET ligand, and [C-11]12b was successfully utilized in clinical settings as a Y5 PET ligand. (C) 2009 Elsevier Ltd. All rights reserved.