N-Adamantan-1-yl-N'-(4-hydroxy-2-methyl-phenyl)-guanidine; compound with sulfuric acid | 133985-83-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: N-Adamantan-1-yl-N'-(4-hydroxy-2-methyl-phenyl)-guanidine; compound with sulfuric acid
• CAS: 133985-83-8
• 化学式: 2C₁₈H₂₅N₃O*H₂O₄S
• 分子量: 696.911
• InChiKey: JROTZLTXABYEJT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.95
• 重原子数：
  27.0
• 可旋转键数：
  2.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  142.74
• 氢给体数：
  6.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  [11C]methyl iodide 、 N-Adamantan-1-yl-N'-(4-hydroxy-2-methyl-phenyl)-guanidine; compound with sulfuric acid 在 四丁基氢氧化铵 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.03h， 生成 1-<4-(<11C>methoxy)-2-methylphenyl>-3-(1-adamantyl)guanidine
  参考文献：
  名称：

  Radiosynthesis of .sigma. receptor ligands for positron emission tomography: carbon-11 and fluorine-18 labeled guanidines

  摘要：

  A series of analogues of the potent and selective sigma-receptor ligand 1,3-ditolylguanidine (DTG) were synthesized and demonstrated to have high affinity for the sigma-receptor as measured by in vitro [H-3]DTG displacement studies using guinea pig brain tissue. Three of these 1-aryl-3-(1-adamantyl)guanidines were radiolabeled - two with carbon-11 and one with fluorine-18. Radiochemical yields and specific activities were sufficient for these radiotracers to be used in positron emission tomography imaging of the haloperidol-sensitive sigma-receptor.

  DOI：

  10.1021/jm00110a017