(R)-3-Hydroxy-1-pyrrolidin-1-yl-butan-1-one | 132828-49-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• 英文名称: (R)-3-Hydroxy-1-pyrrolidin-1-yl-butan-1-one
• 英文别名: (3R)-3-hydroxy-1-pyrrolidin-1-ylbutan-1-one
• CAS: 132828-49-0
• 化学式: C₈H₁₅NO₂
• 分子量: 157.213
• InChiKey: KIWSJMLUNSQPMS-SSDOTTSWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  40.5
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  (R)-3-Hydroxy-1-pyrrolidin-1-yl-butan-1-one 、 methyl (NZ)-N-[(E)-3-phenylsulfanylprop-2-enylidene]carbamate 生成 pyrrolidin-1-yl (E,2R)-2-[(1R)-1-hydroxyethyl]-3-(methoxycarbonylamino)-5-phenylsulfanylpent-4-enoate
  参考文献：
  名称：

  HATANAKA, MINORU;PARK, OEE-SOOK;UEDA, IKUO, TETRAHEDRON LETT., 31,(1990) N2, C. 7631-7632

  摘要：

  DOI：

文献信息

• [EN] SPIRO-LACTAM NMDA RECEPTOR MODULATORS AND USES THEREOF<br/>[FR] MODULATEURS SPIROLACTAMES D'UN RÉCEPTEUR NMDA ET LEURS UTILISATIONS
  申请人：NAUREX INC

  公开号：WO2014120783A1

  公开（公告）日：2014-08-07

  Disclosed are compounds having enhanced potency in the modulation of NMD A receptor activity. Such compounds are contemplated for use in the treatment of conditions such as depression and related disorders. Orally available formulations and other pharmaceutically acceptable delivery forms of the compounds, including intravenous formulations, are also disclosed.

  揭示了在调节NMDA受体活性方面具有增强效力的化合物。这些化合物可用于治疗抑郁症和相关疾病。此外，还披露了口服制剂和其他药用可接受的化合物给药形式，包括静脉注射制剂。
• BIOMIMETIC ICE-INHIBITING MATERIAL AND CRYOPRESERVATION LIQUID CONTAINING SAME
  申请人：INSTITUTE OF CHEMISTRY, CHINESE ACADEMY OF SCIENCES

  公开号：EP3928862A1

  公开（公告）日：2021-12-29

  The present invention relates to a biomimetic ice growth inhibition material, which is prepared by constructing a library for structures of compound molecules, with the compound molecules comprising a hydrophilic group and an ice-philic group, by evaluating the spreading performance of each compound molecule at an ice-water interface by adopting molecular dynamics simulation (MD simulation), and by screening the compound molecules with the desired affinities for ice and water. The present invention firstly provides the mechanism of the affinities of the ice growth inhibition material for ice and water, introduces MD simulation into the molecular structure design of the ice growth inhibition material, evaluates the affinities of the designed ice growth inhibition material for ice and water through MD simulation, predicts the ice growth inhibition performance of the ice growth inhibition material, and can realize the optimization of the structure. The biomimetic ice growth inhibition material designed and screened by the method disclosed herein has good capability of inhibiting the growth of ice crystals, and can achieve a good cryopreservation effect on reagents even without adding DMSO.

  本发明涉及一种仿生冰生长抑制材料，其制备方法是构建化合物分子结构库，化合物分子包括亲水基团和亲冰基团，采用分子动力学模拟（MD simulation）评估各化合物分子在冰水界面的铺展性能，筛选出具有理想冰水亲和性的化合物分子。本发明首先提供了冰生长抑制材料对冰和水的亲和力机理，将 MD 模拟引入到冰生长抑制材料的分子结构设计中，通过 MD 模拟评估所设计的冰生长抑制材料对冰和水的亲和力，预测冰生长抑制材料的冰生长抑制性能，并能实现结构的优化。通过本发明方法设计和筛选的仿生冰生长抑制材料具有良好的抑制冰晶生长的能力，即使不添加DMSO也能达到良好的试剂低温保存效果。
• The enolate-imine condensation using lithium dianion of 3-hydroxybutanoate and N-acylaldimines: Enhanced stereoselectivlty by added lithium chloride
  作者：Minoru Hatanaka、Oee-Sook Park、Ikuo Ueda

  DOI：10.1016/s0040-4039(00)97317-9

  日期：1990.1

  An enolate-imine condensation using the lithium dianion of 3-hydroxy-butanoate and N-acylaldimines gave the key intermediate for the preparation of (+)-thienamycin with improved stereoselection in the presence of lithium chloride.
• HATANAKA, MINORU;PARK, OEE-SOOK;UEDA, IKUO, TETRAHEDRON LETT., 31,(1990) N2, C. 7631-7632
  作者：HATANAKA, MINORU、PARK, OEE-SOOK、UEDA, IKUO

  DOI：——

  日期：——
• SPIRO-LACTAM NMDA RECEPTOR MODULATORS AND USES THEREOF
  申请人：Aptinyx Inc.

  公开号：EP2951183B1

  公开（公告）日：2019-03-13