| 1593861-92-7

• 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
• CAS: 1593861-92-7
• 化学式: C₉H₁₇NO₄
• 分子量: 203.238
• InChiKey: XVMSMYFFBIMTOX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.93
• 重原子数：
  14.0
• 可旋转键数：
  5.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  64.63
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  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 四氢呋喃 、 二氯甲烷 、 水 为溶剂， 反应 7.0h， 生成 4-(4-((benzyl(2-methyl-3-(methylsulfonamido)phenyl)amino)methyl)phenoxy)phenyl 5-((methoxycarbonyl)amino)-2-methylpentanoate
  参考文献：
  名称：

  Undesired versus designed enzymatic cleavage of linkers for liver targeting

  摘要：

  A design for the selective release of drug molecules in the liver was tested, involving the attachment of a representative active agent by an ester linkage to various 2-substituted 5-aminovaleric acid carbamates. The anticipated pathway of carboxylesterase-1-mediated carbamate cleavage followed by lactamization and drug release was frustrated by unexpectedly high sensitivity of the ester linkage toward hydrolysis by carboxylesterase-2 and other microsomal components. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.12.126
• 作为产物：
  描述：

  1-Aza-2-methoxy-3-methyl-1-cyclohexene 在 盐酸 、 N,N-二异丙基乙胺 作用下， 以 氯仿 、 水 为溶剂， 反应 2.0h， 生成
  参考文献：
  名称：

  Undesired versus designed enzymatic cleavage of linkers for liver targeting

  摘要：

  A design for the selective release of drug molecules in the liver was tested, involving the attachment of a representative active agent by an ester linkage to various 2-substituted 5-aminovaleric acid carbamates. The anticipated pathway of carboxylesterase-1-mediated carbamate cleavage followed by lactamization and drug release was frustrated by unexpectedly high sensitivity of the ester linkage toward hydrolysis by carboxylesterase-2 and other microsomal components. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.12.126