[2-氨基-2-(3,4-二甲氧基-苯基)-乙基]-氨基甲酸叔丁酯 | 912762-97-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: [2-氨基-2-(3,4-二甲氧基-苯基)-乙基]-氨基甲酸叔丁酯
• 英文名称: tert-butyl N-[2-amino-2-(3,4-dimethoxyphenyl)ethyl]carbamate
• CAS: 912762-97-1
• 化学式: C₁₅H₂₄N₂O₄
• 分子量: 296.367
• InChiKey: CBRLLEQPSYHBMS-UHFFFAOYSA-N

物化性质

• 沸点：
  440.1±45.0 °C(Predicted)
• 密度：
  1.099±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  21
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  82.8
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• 海关编码：
  2924299090

反应信息

• 作为反应物：
  描述：

  3-羟基苯二甲酸酐 、 [2-氨基-2-(3,4-二甲氧基-苯基)-乙基]-氨基甲酸叔丁酯 在 三乙胺 作用下， 以 甲苯 为溶剂， 反应 24.0h， 生成 tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-(4-hydroxy-1,3-dioxoisoindol-2-yl)ethyl]carbamate
  参考文献：
  名称：

  Nonpeptide Urotensin-II Receptor Antagonists: A New Ligand Class Based on Piperazino-Phthalimide and Piperazino-Isoindolinone Subunits

  摘要：

  We have discovered two related chemical series of nonpeptide urotensin-II (U-II) receptor antagonists based oil piperazino-phthalimide (5 and 6) and piperazino-isoindolinone (7) scaffolds. These structure types are distinctive from those of U-II receptor antagonist series reported in the literature. Antagonist 7a exhibited single-digit nanomolar potency in rat and human cell-based functional assays, as well as strong binding to the human U-II receptor. In advanced pharmacological testing, 7a blocked the effects of U-II in vitro in a rat aortic ring assay and in vivo in it rat ear-flush model. A discussion of U-II receptor antagonist pharmacophores is presented, and it specifically defined model is suggested from tricycle 13, which has it high degree of conformational constraint.

  DOI：

  10.1021/jm900683d