tert-butyl ((1S,4r)-4-(2-(((S)-2-amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)(propyl)amino)ethyl)cyclohexyl)carbamate | 1393886-87-7

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: tert-butyl ((1S,4r)-4-(2-(((S)-2-amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)(propyl)amino)ethyl)cyclohexyl)carbamate
• CAS: 1393886-87-7
• 化学式: C₂₃H₄₀N₄O₂S
• 分子量: 436.662
• InChiKey: VKNYNSCOYBODFW-BZSNNMDCSA-N

物化性质

• 沸点：
  592.3±50.0 °C(Predicted)
• 密度：
  1.13±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.77
• 重原子数：
  30.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  80.48
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  tert-butyl ((1S,4r)-4-(2-(((S)-2-amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)(propyl)amino)ethyl)cyclohexyl)carbamate 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 反应 2.0h， 生成 (6S)-N⁶-[2-(trans-4-Aminocyclohexyl)ethyl]-N⁶-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
  参考文献：
  名称：

  Design, Synthesis, and Evaluation of Potent and Selective Ligands for the Dopamine 3 (D₃) Receptor with a Novel in Vivo Behavioral Profile

  摘要：

  A series of compounds structurally related to pramipexole were designed, synthesized, and evaluated as ligands for the dopamine 3 (D-3) receptor. Compound 12 has a K-i value of 0.41 nM to D3 and a selectivity of > 30000- and 800-fold over the D-1-like and D-2 receptors, respectively. Our in vivo functional assays showed that this compound is a partial agonist at the D-3 receptor with no detectable activity at the D-2 receptor.

  DOI：

  10.1021/jm800471h
• 作为产物：
  描述：

  trans-tert-butyl-4-(2-((S)-2-amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-ylamino)ethyl)cyclohexylcarbamate 、 溴丙烷 在 caesium carbonate 、 sodium iodide 作用下， 以 乙腈 为溶剂， 生成 tert-butyl ((1S,4r)-4-(2-(((S)-2-amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)(propyl)amino)ethyl)cyclohexyl)carbamate
  参考文献：
  名称：

  Design, Synthesis, and Evaluation of Potent and Selective Ligands for the Dopamine 3 (D₃) Receptor with a Novel in Vivo Behavioral Profile

  摘要：

  A series of compounds structurally related to pramipexole were designed, synthesized, and evaluated as ligands for the dopamine 3 (D-3) receptor. Compound 12 has a K-i value of 0.41 nM to D3 and a selectivity of > 30000- and 800-fold over the D-1-like and D-2 receptors, respectively. Our in vivo functional assays showed that this compound is a partial agonist at the D-3 receptor with no detectable activity at the D-2 receptor.

  DOI：

  10.1021/jm800471h