diethyl 2--2-(3-methylbutyl)malonate | 172797-69-2

• 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: diethyl 2--2-(3-methylbutyl)malonate
• 英文别名: Diethyl 2-(1,3-dioxolan-2-ylmethyl)-2-(3-methylbutyl)propanedioate
• CAS: 172797-69-2
• 化学式: C₁₆H₂₈O₆
• 分子量: 316.395
• InChiKey: RHTZJKCFULALLX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  22
• 可旋转键数：
  11
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  71.1
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  diethyl 2--2-(3-methylbutyl)malonate 在 氢溴酸 、 sodium ethanolate 作用下， 以 乙醇 为溶剂， 反应 42.0h， 生成 5-(3-methylbutyl)-5-(2-oxoethyl)-2-thiobarbituric acid
  参考文献：
  名称：

  Competition between two metabolic pathways: oxidation and desulfuration in the thiobarbiturate series

  摘要：

  In order to study the competition between hepatic hydroxylation and desulfuration in the thiobarbiturate series, two compounds bearing a branched side chain with a tertiary carbon atom in position omega-1 were administered to rats over about one week, Urine and faeces were collected and extracted. The metabolites isolated were identified. It was shown that desulfuration was not the major metabolic pathway, and that, when it took place, it remained a minor process and was accompanied by gamma-hydroxylation into a tertiary alcohol.

  DOI：

  10.1016/0223-5234(96)88296-1
• 作为产物：
  描述：

  2-溴甲基-1,3-二氧戊烷 、 异戊基丙二酸二乙酯 在 sodium ethanolate 作用下， 生成 diethyl 2--2-(3-methylbutyl)malonate
  参考文献：
  名称：

  Competition between two metabolic pathways: oxidation and desulfuration in the thiobarbiturate series

  摘要：

  In order to study the competition between hepatic hydroxylation and desulfuration in the thiobarbiturate series, two compounds bearing a branched side chain with a tertiary carbon atom in position omega-1 were administered to rats over about one week, Urine and faeces were collected and extracted. The metabolites isolated were identified. It was shown that desulfuration was not the major metabolic pathway, and that, when it took place, it remained a minor process and was accompanied by gamma-hydroxylation into a tertiary alcohol.

  DOI：

  10.1016/0223-5234(96)88296-1

文献信息

• Competition between two metabolic pathways: oxidation and desulfuration in the thiobarbiturate series
  作者：A Yebga、S Ménager、P Vérité、C Combet Farnoux、O Lafont

  DOI：10.1016/0223-5234(96)88296-1

  日期：1995.1

  In order to study the competition between hepatic hydroxylation and desulfuration in the thiobarbiturate series, two compounds bearing a branched side chain with a tertiary carbon atom in position omega-1 were administered to rats over about one week, Urine and faeces were collected and extracted. The metabolites isolated were identified. It was shown that desulfuration was not the major metabolic pathway, and that, when it took place, it remained a minor process and was accompanied by gamma-hydroxylation into a tertiary alcohol.