Ethanesulfonic acid (2-ethanesulfonylamino-ethyl)-(2R,11bS)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl-amide; compound with (Z)-but-2-enedioic acid | 117145-26-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四氢异喹啉
• 英文名称: Ethanesulfonic acid (2-ethanesulfonylamino-ethyl)-(2R,11bS)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl-amide; compound with (Z)-but-2-enedioic acid
• CAS: 117145-26-3
• 化学式: C₄H₄O₄*C₁₉H₃₁N₃O₄S₂
• 分子量: 545.678
• InChiKey: KZBYIJFVKZPEQN-SLRRTRDLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.05
• 重原子数：
  36.0
• 可旋转键数：
  10.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  161.39
• 氢给体数：
  3.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  N-((2α,11bα)-1,3,4,6,7,11b-hexahydro-2H-benzoquinolizin-2-yl)ethylenediamine trihydrochloride 以57%的产率得到Ethanesulfonic acid (2-ethanesulfonylamino-ethyl)-(2R,11bS)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl-amide; compound with (Z)-but-2-enedioic acid
  参考文献：
  名称：

  Synthesis and .alpha.2-adrenoceptor antagonist activity of some disulfonamidobenzoquinolizines

  摘要：

  A series of disulfonamidobenzo[a]quinolizines were synthesized and evaluated for their alpha 2- and alpha 1-adrenoceptor antagonist activity on the rat vas deferens and anococcygeus muscle, respectively. N-((2 beta,11b alpha)-1,3,4,6,7,11b-Hexahydro-2H-benzo[a]quinolizin-2-yl)-N- [2-[(methylsulfonyl)amino]ethyl]methanesulfonamide (4) and its N-[2-[(methylsulfonyl)amino]ethyl]ethanesulfonamide (22), N-[2-[(ethylsulfonyl)amino]ethyl]ethanesulfonamide (27), and N-[2-[(methylsulfonyl)amino]ethyl]-4-methylbenzenesulfonamide (30) analogues showed 400-fold or greater selectivity in favor of alpha 2- over alpha 1-adrenoceptor blockade.

  DOI：

  10.1021/jm00121a033