2-methyl-4-(4-[¹¹C]methylpiperazin-1-yl)-10H-benzo[b]thieno[2,3-e][1,4]diazepine | 1428146-27-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: 2-methyl-4-(4-[¹¹C]methylpiperazin-1-yl)-10H-benzo[b]thieno[2,3-e][1,4]diazepine
• 英文别名: [¹¹C]olanzapine；2-methyl-4-(4-(111C)methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
• CAS: 1428146-27-3
• 化学式: C₁₇H₂₀N₄S
• 分子量: 311.428
• InChiKey: KVWDHTXUZHCGIO-JVVVGQRLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  22
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  59.1
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  [11C]methyl triflate 、 2-甲基-4-(1-哌嗪基)-10H-噻吩并[2,3-b][1,5]苯并二氮杂卓 在 sodium hydroxide 作用下， 以 乙腈 为溶剂， 反应 0.05h， 生成 2-methyl-4-(4-[¹¹C]methylpiperazin-1-yl)-10H-benzo[b]thieno[2,3-e][1,4]diazepine
  参考文献：
  名称：

  [11C]Olanzapine, radiosynthesis and lipophilicity of a new potential PET 5-HT2 and D2 receptor radioligand

  摘要：

  Olanzapine and its precursor desmethyl-Olanzapine were synthesized from malononitrile, propionaldehyde, 1-fluoro-2-nitrobenzene, and substituted piperazine in 4, 4, 5, and 5 steps with 35%, 32%, 26%, and 32% overall chemical yield, respectively. [C-11]Olanzapine was prepared from desmethyl-Olanzapine with [C-11]CH3OTf through N-[C-11]methylation and isolated by HPLC combined with solid-phase extraction (SPE) in 40-50% radiochemical yield based on [C-11]CO2 and decay corrected to end of bombardment (EOB), with 370-740 GBq/mu mol specific activity at EOB. The calculated Log P (C Log P) value of [C-11]Olanzapine is 3.39. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.02.045