3-[4-[(4-chlorophenyl)sulfanyl]-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid | 863605-38-3

• 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: 3-[4-[(4-chlorophenyl)sulfanyl]-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid
• CAS: 863605-38-3
• 化学式: C₂₁H₂₁ClF₂O₂S
• 分子量: 410.912
• InChiKey: TVMRSFUCFAMWON-QCKZDCLWSA-N

物化性质

• 沸点：
  548.4±50.0 °C(Predicted)
• 密度：
  1.33±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.66
• 重原子数：
  27.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  37.3
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  3-[4-[(4-chlorophenyl)sulfanyl]-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid 在 双氧水 、 溶剂黄146 作用下， 反应 1.0h， 生成
  参考文献：
  名称：

  A Novel Crystallization-Induced Diastereomeric Transformation Based on a Reversible Carbon−Sulfur Bond Formation. Application to the Synthesis of a γ-Secretase Inhibitor

  摘要：

  This paper describes a remarkably efficient process for the preparation of gamma-secretase inhibitor 1. The target is synthesized in only five steps with an overall yield of 58%. The key operation is a highly selective and practical, crystallization-driven transformation for the conversion of a mixture of tertiary benzylic alcohols into the desired sulfide diastereomer with 94:6 dr. This unprecedented process is based upon a reversible carbon-sulfur bond formation under acidic conditions.

  DOI：

  10.1021/jo0705925
• 作为产物：
  描述：

  3-[4-[(4-chlorophenyl)sulfanyl]-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid 在 三氟甲磺酸 、 4-氯苯硫酚 作用下， 以 正庚烷 、 甲苯 为溶剂， 以90%的产率得到3-[4-[(4-chlorophenyl)sulfanyl]-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid
  参考文献：
  名称：

  A Novel Crystallization-Induced Diastereomeric Transformation Based on a Reversible Carbon−Sulfur Bond Formation. Application to the Synthesis of a γ-Secretase Inhibitor

  摘要：

  This paper describes a remarkably efficient process for the preparation of gamma-secretase inhibitor 1. The target is synthesized in only five steps with an overall yield of 58%. The key operation is a highly selective and practical, crystallization-driven transformation for the conversion of a mixture of tertiary benzylic alcohols into the desired sulfide diastereomer with 94:6 dr. This unprecedented process is based upon a reversible carbon-sulfur bond formation under acidic conditions.

  DOI：

  10.1021/jo0705925

文献信息

• Stereoselective Synthesis of a 4,4-Disubstituted Cyclohexanepropanoic Acid
  申请人：Brands Marie Joseph Karel

  公开号：US20070225520A1

  公开（公告）日：2007-09-27

  There is provided stereoselective route to a compound of formula I: wherein R represents H or an alkali metal, Ar 1 represents 4-chlorophenyl and Ar 2 represents 2,5-difluorophenyl.

  提供了一种立体选择性的合成路线，用于合成化合物I的式子：其中R代表氢或碱金属，Ar1代表4-氯苯基，Ar2代表2,5-二氟苯基。
• STEREOSELECTIVE SYNTHESIS OF A 4,4-DISUBSTITUTED CYCLOHEXANEPROPANOIC ACID
  申请人：MERCK SHARP & DOHME LTD.

  公开号：EP1718593B1

  公开（公告）日：2007-07-25
• US7411088B2
  申请人：——

  公开号：US7411088B2

  公开（公告）日：2008-08-12
• [EN] BINDING MOLECULES AGAINST CD3 AND USES THEREOF<br/>[FR] MOLÉCULES DE LIAISON À CD3 ET LEURS UTILISATIONS
  申请人：NOVARTIS AG

  公开号：WO2020052692A2

  公开（公告）日：2020-03-19

  The present disclosure provides CD3 binding molecules that specifically bind to CD3, for example monospecific binding molecules that specifically bind to CD3 and multispecific binding molecules (MBMs) that specifically bind to CD3 and a tumor-associated antigen, conjugates comprising the CD3 binding molecules, and pharmaceutical compositions comprising the CD3 binding molecules and conjugates. The disclosure further provides methods of using the CD3 binding molecules, conjugates, and pharmaceutical compositions to activate T cells in a subject, for example a subject having a cancer or autoimmune disease. The disclosure yet further provides recombinant host cells engineered to express the CD3 binding molecules and methods of producing the CD3 binding molecules by culturing the host cells under conditions in which the CD3 binding molecules are expressed.
• [EN] TRISPECIFIC BINDING MOLECULES AGAINST BCMA AND USES THEREOF<br/>[FR] MOLÉCULES DE LIAISON TRISPÉCIFIQUES DIRIGÉES CONTRE LE BCMA ET UTILISATIONS ASSOCIEES
  申请人：NOVARTIS AG

  公开号：WO2020236795A2

  公开（公告）日：2020-11-26