(3aS,4R,5R,6R,7aR)-5-amino-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,6-diol | 1258276-07-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氧杂环己烷
• 英文名称: (3aS,4R,5R,6R,7aR)-5-amino-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,6-diol
• CAS: 1258276-07-1
• 化学式: C₇H₁₃NO₄
• 分子量: 175.185
• InChiKey: CJIDVMLEISUTKI-NYMZXIIRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  84.9
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  (3aS,4R,5R,6R,7aR)-5-amino-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,6-diol 、 (E)-3-[2,5-difluoro-4-(3-fluoropropoxy)phenyl]-2-methylacrylic acid 在 4-二甲氨基吡啶 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 生成 (E)-N-[(3aS,4R,5R,6R,7aR)-4,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[2,5-difluoro-4-(3-fluoropropoxy)phenyl]-2-methylprop-2-enamide
  参考文献：
  名称：

  Synthesis and biological evaluation of novel hygromycin A antibacterial agents

  摘要：

  Novel hygromycin A derivatives bearing a variety of functionalized aminocyclitol moieties have been synthesized in an effort to increase the antibacterial activity and drug-like properties of this class of agents. A systematic study of the effect of alkylation and removal of the hydroxyls of the aminocyclitol directed us to a series of alkylated aminocyclitol derivatives with improved Gram-positive activity. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.08.139
• 作为产物：
  描述：

  在 甲酸铵 、 钯 、 溶剂黄146 作用下， 生成 (3aS,4R,5R,6R,7aR)-5-amino-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,6-diol
  参考文献：
  名称：

  Synthesis and biological evaluation of novel hygromycin A antibacterial agents

  摘要：

  Novel hygromycin A derivatives bearing a variety of functionalized aminocyclitol moieties have been synthesized in an effort to increase the antibacterial activity and drug-like properties of this class of agents. A systematic study of the effect of alkylation and removal of the hydroxyls of the aminocyclitol directed us to a series of alkylated aminocyclitol derivatives with improved Gram-positive activity. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.08.139