Dimethyl 3-(1-adamantylmethyl)malonate | 156140-45-3

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: Dimethyl 3-(1-adamantylmethyl)malonate
• 英文别名: Dimethyl 2-(1-adamantylmethyl)propanedioate
• CAS: 156140-45-3
• 化学式: C₁₆H₂₄O₄
• 分子量: 280.364
• InChiKey: NCDAZEXVCRJYSR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  20
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  Dimethyl 3-(1-adamantylmethyl)malonate 在 sodium hydroxide 、 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 反应 172.5h， 生成 (R)-(+)-Hydrogen methyl 3-(1-adamantylmethyl)-2-methylmalonate
  参考文献：
  名称：

  A Concluding Specification of the Dimensions of the Active Site Model of Pig Liver Esterase

  摘要：

  Using bicyclononyl-, (adamantylmethyl)-, and biphenylmalonate substrate probes, the dimensions of the large hydrophobic pocket of the active site model of pig liver esterase have been established as 6.2 x 3.1 x 4.7 Angstrom(3). It is believed that the current refinement completes the basic specification of the active site model and that, for the majority of practical applications of the enzyme, no significant further modifications are likely to be required.

  DOI：

  10.1021/jo00089a015
• 作为产物：
  描述：

  3-(adamantan-1-yl)propanenitrile 在 盐酸 、 水 、 lithium isopropylamide 作用下， 以 四氢呋喃 为溶剂， 反应 7.5h， 生成 Dimethyl 3-(1-adamantylmethyl)malonate
  参考文献：
  名称：

  A Concluding Specification of the Dimensions of the Active Site Model of Pig Liver Esterase

  摘要：

  Using bicyclononyl-, (adamantylmethyl)-, and biphenylmalonate substrate probes, the dimensions of the large hydrophobic pocket of the active site model of pig liver esterase have been established as 6.2 x 3.1 x 4.7 Angstrom(3). It is believed that the current refinement completes the basic specification of the active site model and that, for the majority of practical applications of the enzyme, no significant further modifications are likely to be required.

  DOI：

  10.1021/jo00089a015

文献信息

• A Concluding Specification of the Dimensions of the Active Site Model of Pig Liver Esterase
  作者：Louis Provencher、J. Bryan Jones

  DOI：10.1021/jo00089a015

  日期：1994.5

  Using bicyclononyl-, (adamantylmethyl)-, and biphenylmalonate substrate probes, the dimensions of the large hydrophobic pocket of the active site model of pig liver esterase have been established as 6.2 x 3.1 x 4.7 Angstrom(3). It is believed that the current refinement completes the basic specification of the active site model and that, for the majority of practical applications of the enzyme, no significant further modifications are likely to be required.