tert-butyl [2-(4-ethoxyphenyl)ethyl]{3-[(2-oxoethyl)thio]propyl}carbamate | 928628-14-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: tert-butyl [2-(4-ethoxyphenyl)ethyl]{3-[(2-oxoethyl)thio]propyl}carbamate
• 英文别名: tert-butyl N-[2-(4-ethoxyphenyl)ethyl]-N-[3-(2-oxoethylsulfanyl)propyl]carbamate
• CAS: 928628-14-2
• 化学式: C₂₀H₃₁NO₄S
• 分子量: 381.536
• InChiKey: QSAVMNCEAQZJKL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  26
• 可旋转键数：
  13
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  81.1
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

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

  4-乙氧基苯乙胺 在 偶氮二异丁腈 、 三氧化硫吡啶 、 sodium hydride 、 三乙胺 作用下， 生成 tert-butyl [2-(4-ethoxyphenyl)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

文献信息

• 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.