Diethyl 2-acetamido-2-[(2-propylthiophen-3-yl)methyl]propanedioate | 1432491-65-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: Diethyl 2-acetamido-2-[(2-propylthiophen-3-yl)methyl]propanedioate
• 英文别名: diethyl 2-acetamido-2-[(2-propylthiophen-3-yl)methyl]propanedioate
• CAS: 1432491-65-0
• 化学式: C₁₇H₂₅NO₅S
• 分子量: 355.455
• InChiKey: VKERYHVNOLMDFT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  24
• 可旋转键数：
  11
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  110
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  Diethyl 2-acetamido-2-[(2-propylthiophen-3-yl)methyl]propanedioate 在 盐酸 、 四(三苯基膦)钯 、 溴 、 potassium carbonate 作用下， 以 乙二醇二甲醚 、 水 、 溶剂黄146 为溶剂， 生成 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]propanoic acid
  参考文献：
  名称：

  Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors

  摘要：

  Utilizing a structure based design approach, combined with extensive medicinal chemistry execution, highly selective, potent and novel BACE1 inhibitor 8 (BACE1 Alpha assay IC50=8nM) was made from a weak μM potency hit in an extremely efficient way. The detailed SAR and general design approaches will be discussed.

  DOI：

  10.1016/j.bmcl.2013.03.009
• 作为产物：
  描述：

  2-溴-3-甲基噻吩 在 N-溴代丁二酰亚胺(NBS) 、 偶氮二异丁腈 、 palladium diacetate 、 caesium carbonate 、 2-二环己基磷-2,4,6-三异丙基联苯 作用下， 以 四氢呋喃 、 四氯化碳 、 乙腈 为溶剂， 反应 3.0h， 生成 Diethyl 2-acetamido-2-[(2-propylthiophen-3-yl)methyl]propanedioate
  参考文献：
  名称：

  Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors

  摘要：

  Utilizing a structure based design approach, combined with extensive medicinal chemistry execution, highly selective, potent and novel BACE1 inhibitor 8 (BACE1 Alpha assay IC50=8nM) was made from a weak μM potency hit in an extremely efficient way. The detailed SAR and general design approaches will be discussed.

  DOI：

  10.1016/j.bmcl.2013.03.009

文献信息

• Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors
  作者：Ying-zi Xu、Shendong Yuan、Simeon Bowers、Roy K. Hom、Wayman Chan、Hing L. Sham、Yong L. Zhu、Paul Beroza、Hu Pan、Eric Brecht、Nanhua Yao、Julie Lougheed、Jiangli Yan、Danny Tam、Zhao Ren、Lany Ruslim、Michael P. Bova、Dean R. Artis

  DOI：10.1016/j.bmcl.2013.03.009

  日期：2013.5

  Utilizing a structure based design approach, combined with extensive medicinal chemistry execution, highly selective, potent and novel BACE1 inhibitor 8 (BACE1 Alpha assay IC50=8nM) was made from a weak μM potency hit in an extremely efficient way. The detailed SAR and general design approaches will be discussed.