(3Z)-3-[(3-acetyl-2,2-dimethylcyclopropyl)methylidene]thiolan-2-one

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 硫杂环戊烷
• 英文名称: (3Z)-3-[(3-acetyl-2,2-dimethylcyclopropyl)methylidene]thiolan-2-one
• 化学式: C₁₂H₁₆O₂S
• 分子量: 224.32
• InChiKey: FGCFVMPPILTHEM-VURMDHGXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  59.4
• 氢给体数：
  0
• 氢受体数：
  3

文献信息

• IN VIVO AND IN VITRO OLEFIN CYCLOPROPANATION CATALYZED BY HEME ENZYMES
  申请人：California Institute of Technology

  公开号：US20140242647A1

  公开（公告）日：2014-08-28

  The present invention provides methods for catalyzing the conversion of an olefin to any compound containing one or more cyclopropane functional groups using heme enzymes. In certain aspects, the present invention provides a method for producing a cyclopropanation product comprising providing an olefinic substrate, a diazo reagent, and a heme enzyme; and admixing the components in a reaction for a time sufficient to produce a cyclopropanation product. In other aspects, the present invention provides heme enzymes including variants and fragments thereof that are capable of carrying out in vivo and in vitro olefin cyclopropanation reactions. Expression vectors and host cells expressing the heme enzymes are also provided by the present invention.
• P-450-CATALYZED ENANTIOSELECTIVE CYCLOPROPANATION OF ELECTRON-DEFICIENT OLEFINS
  申请人：CALIFORNIA INSTITUTE OF TECHNOLOGY

  公开号：US20160032330A1

  公开（公告）日：2016-02-04

  The present invention pertains to the use of engineered variants of enzyme CYP102A, also known as P450-BM3, for cyclopropanation of olefins containing electron-withdrawing groups. One exemplary enzyme variant, referred to as BM3-HStar, contains five mutations away from wild-type P450-BM3, and demonstrates high activity towards cyclopropanation of olefinic substrates using ethyldiazoacetate (EDA) and other carbene transfer reagents. Products of these reactions are potential precursors of levomilnacipran derivatives, a class of compounds that have been shown to be selective inhibitors of monoamine transporters. In addition, cyclopropanation reactions with the P450-BM3 enzyme variants of the invention can be conducted in whole cells expressing the enzyme variants and can proceed under aerobic conditions.
• US8993262B2
  申请人：——

  公开号：US8993262B2

  公开（公告）日：2015-03-31
• US9493799B2
  申请人：——

  公开号：US9493799B2

  公开（公告）日：2016-11-15