isopropyl ((1s,4s)-4-(((4-methoxy-1,1-dioxidobenzo[d]isothiazol-3-yl)amino)methyl)-4-phenylcyclohexyl)carbamate

• 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: isopropyl ((1s,4s)-4-(((4-methoxy-1,1-dioxidobenzo[d]isothiazol-3-yl)amino)methyl)-4-phenylcyclohexyl)carbamate
• 化学式: C₂₅H₃₁N₃O₅S
• 分子量: 485.604
• InChiKey: QWHKGOUNYNQXJA-FEHRVWHQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.75
• 重原子数：
  34.0
• 可旋转键数：
  6.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  106.09
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 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 、 三乙胺 、 三氟乙酸 、 sodium hydroxide 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 、 乙醚 、 二氯甲烷 、 水 、 正丁醇 为溶剂， 反应 29.0h， 生成 isopropyl ((1s,4s)-4-(((4-methoxy-1,1-dioxidobenzo[d]isothiazol-3-yl)amino)methyl)-4-phenylcyclohexyl)carbamate
  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

文献信息

• Pseudosaccharin amines as potent and selective K V 1.5 blockers
  作者：John Lloyd、Heather J. Finlay、Alexander Kover、James Johnson、Zulan Pi、Ji Jiang、James Neels、Cullen Cavallaro、Ruth Wexler、Mary Lee Conder、Hong Shi、Danshi Li、Huabin Sun、Anjaneya Chimalakonda、Christine Huang、Mark Salvati、Paul Levesque

  DOI：10.1016/j.bmcl.2015.02.066

  日期：2015.11

  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.