tert-butyl (R,Z)-(4-(2-cyano-3-(3-iodophenyl)guanidino)phenethyl)(2-hydroxy-2-(pyridin-3-yl)ethyl)carbamate | 359784-03-5

• 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 (R,Z)-(4-(2-cyano-3-(3-iodophenyl)guanidino)phenethyl)(2-hydroxy-2-(pyridin-3-yl)ethyl)carbamate
• CAS: 359784-03-5
• 化学式: C₂₈H₃₁IN₆O₃
• 分子量: 626.497
• InChiKey: MENQFNHHTOIPMK-VWLOTQADSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.56
• 重原子数：
  38.0
• 可旋转键数：
  8.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  122.87
• 氢给体数：
  3.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  tert-butyl (R,Z)-(4-(2-cyano-3-(3-iodophenyl)guanidino)phenethyl)(2-hydroxy-2-(pyridin-3-yl)ethyl)carbamate 在 盐酸 作用下， 以 乙醚 为溶剂， 生成 1-cyano-2-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(3-iodophenyl)guanidine
  参考文献：
  名称：

  Human β 3 adrenergic receptor agonists containing cyanoguanidine and nitroethylenediamine moieties

  摘要：

  Pyridineethanolamine derivatives containing cyanoguanidine or nitroethylenediamine moieties were examined as human Bi adrenergic receptor (AR) agonists. Notably, indoline derivatives 6a and 11 were potent beta (3) AR agonists (beta (3) EC50 = 13 and 19 nM, respectively), which showed good selectivity over binding to and minimal activation of the beta (1) and beta (2) ARs. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00669-7
• 作为产物：
  描述：

  (R)-N-[2-(4-aminophenyl)ethyl]-2-hydroxy-2-(3-pyridyl)ethylcarbamic acid 1,1-dimethylethyl ester 以 异丙醇 、 乙腈 为溶剂， 生成 tert-butyl (R,Z)-(4-(2-cyano-3-(3-iodophenyl)guanidino)phenethyl)(2-hydroxy-2-(pyridin-3-yl)ethyl)carbamate
  参考文献：
  名称：

  Human β 3 adrenergic receptor agonists containing cyanoguanidine and nitroethylenediamine moieties

  摘要：

  Pyridineethanolamine derivatives containing cyanoguanidine or nitroethylenediamine moieties were examined as human Bi adrenergic receptor (AR) agonists. Notably, indoline derivatives 6a and 11 were potent beta (3) AR agonists (beta (3) EC50 = 13 and 19 nM, respectively), which showed good selectivity over binding to and minimal activation of the beta (1) and beta (2) ARs. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00669-7