| 860312-96-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 杂芳族化合物
• CAS: 860312-96-5
• 化学式: C₁₆H₂₇NO₃S
• 分子量: 313.461
• InChiKey: MVRIPBFNGZQRKJ-KBPBESRZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.74
• 重原子数：
  21.0
• 可旋转键数：
  7.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  58.56
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  在 palladium dihydroxide 盐酸 、 N-羟基-7-氮杂苯并三氮唑 、 三(2-氯乙基)胺 、 氢气 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 N,N-二异丙基乙胺 、 三苯基膦 、 偶氮二甲酸二乙酯 作用下， 以 乙醇 为溶剂， 生成 N-[(2S,3S)-3-amino-1-thiophen-3-ylheptan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide
  参考文献：
  名称：

  Discovery and SAR of isonicotinamide BACE-1 inhibitors that bind β-secretase in a N-terminal 10s-loop down conformation

  摘要：

  A series of low-molecular weight 2,6-diamino-isonicotinamide BACE-I inhibitors containing an amine transition-state isostere were synthesized and shown to be highly potent in both enzymatic and cell-based assays. These inhibitors contain a trans-S,S-methyl cyclopropane P-3 which bind BACE-1 in a 10s-loop down conformation giving rise to highly potent compounds with favorable molecular weight and moderate to high susceptibility to P-glycoprotein (P-gp) efflux. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.12.051
• 作为产物：
  描述：

  (2S)-2-[(tert-butoxycarbonyl)amino]-3-(thiophen-3-yl)propanoic acid 在 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 生成
  参考文献：
  名称：

  Discovery and SAR of isonicotinamide BACE-1 inhibitors that bind β-secretase in a N-terminal 10s-loop down conformation

  摘要：

  A series of low-molecular weight 2,6-diamino-isonicotinamide BACE-I inhibitors containing an amine transition-state isostere were synthesized and shown to be highly potent in both enzymatic and cell-based assays. These inhibitors contain a trans-S,S-methyl cyclopropane P-3 which bind BACE-1 in a 10s-loop down conformation giving rise to highly potent compounds with favorable molecular weight and moderate to high susceptibility to P-glycoprotein (P-gp) efflux. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.12.051