8-(3-Bromopyridin-4-yl)-1,4-dioxaspiro[4.5]decan-8-ol | 494802-04-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 8-(3-Bromopyridin-4-yl)-1,4-dioxaspiro[4.5]decan-8-ol
• CAS: 494802-04-9
• 化学式: C₁₃H₁₆BrNO₃
• 分子量: 314.179
• InChiKey: YGXJMIVMZUHBFY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  18
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  51.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  8-(3-Bromopyridin-4-yl)-1,4-dioxaspiro[4.5]decan-8-ol 在 水 、 对甲苯磺酸 作用下， 以 丙酮 为溶剂， 生成 4-(3-Bromopyridin-4-yl)-4-hydroxycyclohexan-1-one
  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
• 作为产物：
  描述：

  3-溴吡啶 、 1,4-环己二酮单乙二醇缩酮 在 lithium diisopropyl amide 作用下， 以 乙二醇二甲醚 、 甲基叔丁基醚 为溶剂， 生成 8-(3-Bromopyridin-4-yl)-1,4-dioxaspiro[4.5]decan-8-ol
  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

• RADIOLABELED NEUROPEPTIDE Y Y5 RECEPTOR ANTAGONISTS
  申请人：Merck & Co., Inc.

  公开号：EP1470129B1

  公开（公告）日：2009-01-28