3-((((1s,4s)-4-amino-1-phenylcyclohexyl)methyl)amino)-4-methoxybenzo[d]isothiazole 1,1-dioxide

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 英文名称: 3-((((1s,4s)-4-amino-1-phenylcyclohexyl)methyl)amino)-4-methoxybenzo[d]isothiazole 1,1-dioxide
• 化学式: C₂₁H₂₅N₃O₃S
• 分子量: 399.514
• InChiKey: YKEXJSLKKZYECS-OQIWPSSASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.57
• 重原子数：
  28.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  93.78
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  3-((((1s,4s)-4-amino-1-phenylcyclohexyl)methyl)amino)-4-methoxybenzo[d]isothiazole 1,1-dioxide 在 磺酰胺 作用下， 以 1,4-二氧六环 为溶剂， 反应 0.07h， 以62%的产率得到
  参考文献：
  名称：

  Pseudosaccharin amines as potent and selective K V 1.5 blockers

  摘要：

  Phenethyl aminoheterocycles like compound 1 were known to be potent I-Kur blockers although they lacked potency in vivo. Modification of the heterocycle led to the design and synthesis of pseudosaccharin amines. Compounds such as 14, 17d and 21c were found to be potent K(V)1.5 blockers and selective over other cardiac ion channels. These compounds had potent pharmacodynamic activity, however, they also showed off-target activities such as hemodynamic effects. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2015.02.066
• 作为产物：
  描述：

  4-氰-4-苯基环己酮 在 盐酸 、 titanium(IV) tetraethanolate 、 lithium aluminium tetrahydride 、 cobalt(II) chloride hexahydrate 、 三氟乙酸 、 sodium hydroxide 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 、 乙醚 、 水 、 正丁醇 为溶剂， 反应 26.0h， 生成 3-((((1s,4s)-4-amino-1-phenylcyclohexyl)methyl)amino)-4-methoxybenzo[d]isothiazole 1,1-dioxide
  参考文献：
  名称：

  Pseudosaccharin amines as potent and selective K V 1.5 blockers

  摘要：

  Phenethyl aminoheterocycles like compound 1 were known to be potent I-Kur blockers although they lacked potency in vivo. Modification of the heterocycle led to the design and synthesis of pseudosaccharin amines. Compounds such as 14, 17d and 21c were found to be potent K(V)1.5 blockers and selective over other cardiac ion channels. These compounds had potent pharmacodynamic activity, however, they also showed off-target activities such as hemodynamic effects. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2015.02.066