tert-butyl [2-(3-chlorophenyl)ethyl]{2-[(3-oxopropyl)thio]ethyl}carbamate | 928628-71-1

• 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]{2-[(3-oxopropyl)thio]ethyl}carbamate
• 英文别名: Tert-butyl [2-(3-chlorophenyl)ethyl]{2-[(3-oxopropyl)thio]ethyl}carbamate；tert-butyl N-[2-(3-chlorophenyl)ethyl]-N-[2-(3-oxopropylsulfanyl)ethyl]carbamate
• CAS: 928628-71-1
• 化学式: C₁₈H₂₆ClNO₃S
• 分子量: 371.928
• InChiKey: QEEJJVSORRBBLR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  24
• 可旋转键数：
  11
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  71.9
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  tert-butyl [2-(3-chlorophenyl)ethyl]{2-[(3-oxopropyl)thio]ethyl}carbamate 在 sodium cyanotrihydroborate 、 氢溴酸 、 溶剂黄146 、 三氟乙酸 作用下， 以 二氯甲烷 、 水 为溶剂， 生成 7-[(1R)-2-({3-[(2-{[2-(3-chlorophenyl)ethyl]amino}ethyl)thio]propyl}amino)-1-hydroxyethyl]-4-hydroxy-1,3-benzothiazol-2(3H)-one dihydrobromide
  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：

  tert-butyl N-[2-(3-chlorophenyl)ethyl]carbamate 在 偶氮二异丁腈 、 三氧化硫吡啶 、 sodium hydride 作用下， 生成 tert-butyl [2-(3-chlorophenyl)ethyl]{2-[(3-oxopropyl)thio]ethyl}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

文献信息

• 7-(2-amino-1-hydroxy-ethyl)-4-hydroxybenzothiazol-2(3H)-one-derivatives as beta2 adrenoreceptor agonists
  申请人：Bailey Andrew

  公开号：US20090221653A1

  公开（公告）日：2009-09-03

  The present invention provides compounds of formula (I) wherein the variables are as defined in the specification, processes for their preparation, pharmaceutical compositions containing them and their use in therapy.

  本发明提供了式（I）化合物，其中变量如规范中定义，其制备过程，包含它们的制药组合物以及它们在治疗中的使用。
• Design-driven LO: The discovery of new ultra long acting dibasic β2-adrenoceptor agonists
  作者：Stephen Connolly、Lilian Alcaraz、Andrew Bailey、Elaine Cadogan、Jadeen Christie、Anthony R. Cook、Adrian J. Fisher、Stephen Hill、Alexander Humphries、Anthony H. Ingall、Zoe Kane、Stuart Paine、Garry Pairaudeau、Michael J. Stocks、Alan Young

  DOI：10.1016/j.bmcl.2011.05.097

  日期：2011.8

  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.