tert-butyl [2-(3-chlorophenyl)ethyl]{3-[(2-hydroxyethyl)thio]propyl}carbamate

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: tert-butyl [2-(3-chlorophenyl)ethyl]{3-[(2-hydroxyethyl)thio]propyl}carbamate
• 英文别名: Tert-butyl [2-(3-chlorophenyl)ethyl]{3-[(2-hydroxyethyl)thio]propyl}carbamate；tert-butyl N-[2-(3-chlorophenyl)ethyl]-N-[3-(2-hydroxyethylsulfanyl)propyl]carbamate
• 化学式: C₁₈H₂₈ClNO₃S
• 分子量: 373.944
• InChiKey: VAVOFLDCFZQEDE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  24
• 可旋转键数：
  11
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  75.1
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  tert-butyl [2-(3-chlorophenyl)ethyl]{3-[(2-hydroxyethyl)thio]propyl}carbamate 在 三氧化硫吡啶 作用下， 生成 tert-butyl [2-(3-chlorophenyl)ethyl]{3-[(2-oxoethyl)thio]propyl}carbamate
  参考文献：
  名称：

  Design-driven LO: The discovery of new ultra long acting dibasic β2-adrenoceptor agonists

  摘要：

  Starting with the molecular scaffold of the DA(2)/beta(2) dual agonist sibenadet ( Viozan (TM)), a number of molecular changes were incorporated, which were designed to increase the potency and selectivity of the target molecule, and improve its pharmacokinetics. Through this process a novel, high potency, full beta(2)-agonist with high selectivity and long duration capable of being dosed once daily has been discovered. (C) 2011 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2011.05.097
• 作为产物：
  描述：

  2-(3-氯苯基)乙胺 在 偶氮二异丁腈 、 sodium hydride 、 三乙胺 作用下， 生成 tert-butyl [2-(3-chlorophenyl)ethyl]{3-[(2-hydroxyethyl)thio]propyl}carbamate
  参考文献：
  名称：

  Design-driven LO: The discovery of new ultra long acting dibasic β2-adrenoceptor agonists

  摘要：

  Starting with the molecular scaffold of the DA(2)/beta(2) dual agonist sibenadet ( Viozan (TM)), a number of molecular changes were incorporated, which were designed to increase the potency and selectivity of the target molecule, and improve its pharmacokinetics. Through this process a novel, high potency, full beta(2)-agonist with high selectivity and long duration capable of being dosed once daily has been discovered. (C) 2011 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2011.05.097