| 1292799-30-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• CAS: 1292799-30-4
• 化学式: C₁₅H₂₃NO₄S
• 分子量: 313.418
• InChiKey: RUTFIRKDJXZTNN-IPYPFGDCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.62
• 重原子数：
  21.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  100.62
• 氢给体数：
  3.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  、 3-异丙基苯甲醛 在 sodium acetate 、 sodium cyanoborohydride 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 生成 (3S,4S,5R)-3-(4-hydroxy-3-propyl-benzyl)-5-(3-isopropyl-benzylamino)-1,1-dioxo-hexahydro-1λ6-thiopyran-4-ol
  参考文献：
  名称：

  Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors

  摘要：

  This Letter describes the de novo design of non-peptidic hydroxyethylamine (HEA) inhibitors of BACE-1 by elimination of P-gp contributing amide attachments. The predicted binding mode of the novel cyclic sulfone HEA core template was confirmed in a X-ray co-crystal structure. Inhibitors of sub-micromolar potency with an improved property profile over historic HEA inhibitors resulting in improved brain penetration are described. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.02.038
• 作为产物：
  描述：

  (3R,4S,5S)-3-amino-5-(4-methoxy-3-propyl-benzyl)-1,1-dioxo-hexahydro-thiopyran-4-ol 在 三溴化硼 作用下， 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors

  摘要：

  This Letter describes the de novo design of non-peptidic hydroxyethylamine (HEA) inhibitors of BACE-1 by elimination of P-gp contributing amide attachments. The predicted binding mode of the novel cyclic sulfone HEA core template was confirmed in a X-ray co-crystal structure. Inhibitors of sub-micromolar potency with an improved property profile over historic HEA inhibitors resulting in improved brain penetration are described. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.02.038