乙酮-1,1-二环[1.1.1]戊-1-基- | 137335-61-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 乙酮-1,1-二环[1.1.1]戊-1-基-
• 英文名称: 1-acetylbicyclo<1.1.1>pentane
• 英文别名: 1-(bicyclo[1.1.1]pentan-1-yl)ethan-1-one；1-Acetylbicyclo[1.1.1]pentane；1-(1-bicyclo[1.1.1]pentanyl)ethanone
• CAS: 137335-61-6
• 化学式: C₇H₁₀O
• 分子量: 110.156
• InChiKey: DOKIJRPCPVSRQF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  8
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  乙酮-1,1-二环[1.1.1]戊-1-基- 在 间氯过氧苯甲酸 作用下， 以 氯仿 为溶剂， 反应 648.0h， 生成 1-acetoxybicyclo<1.1.1>pentane
  参考文献：
  名称：

  Experimental and theoretical study of substituent effects on3J(13C1-1H) coupling constants in 1-X-bicyclo[1.1.1]pentanes

  摘要：

  A series of 23 bridgehead-substituted bicyclo[1,1,1]pentanes were synthesized and the (3)J(C1-H) coupling constants determined from their proton-coupled C-13 NMR spectra. It was found that the values of the couplings are strongly dependent upon the type of substituent present, with powerful effects exerted by the halogens in particular. The IPPP-CLOPPA-INDO theoretical approach, which was employed to provide a measure of the extent of through-bond versus through-space transmission of coupling information, was found to give (3)J(C1-H) values in good agreement with experimental data. Empirical substituent parameter regressions were performed and found to be consistent with the CLOPPA description of the increase in both the through-bond and through-space contributions to the coupling. The substituent parameter regressional analyses also demonstrated that electronegativity effects play a predominant role in determining the magnitude of the couplings, particularly in those substrates in which the substituent is attached to the ring system by a second-row element.

  DOI：

  10.1002/(sici)1099-1395(199603)9:3<168::aid-poc766>3.0.co;2-v
• 作为产物：
  描述：

  [二环[1.1.1]戊烷-1-羧酸] 在 草酰氯 作用下， 以 乙醚 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 20.0h， 生成 乙酮-1,1-二环[1.1.1]戊-1-基-
  参考文献：
  名称：

  WO2024126648A1

  摘要：

  公开号：

文献信息

• [EN] SPIROCYCLIC INDOLINES AS IL-17 MODULATORS<br/>[FR] INDOLINES SPIROCYCLIQUES UTILISÉES COMME MODULATEURS D'IL-17
  申请人：UCB BIOPHARMA SPRL

  公开号：WO2018229079A1

  公开（公告）日：2018-12-20

  A series of substituted spirocyclic 2-oxoindoline derivatives, and analogues thereof, being potent modulators of human IL-17 activity, are accordingly of benefit in the treatment and/or prevention of various human ailments, including inflammatory and autoimmune disorders.

  一系列替代的螺环式2-氧吲哚衍生物及其类似物，作为强效的人IL-17活性调节剂，因此在治疗和/或预防各种人类疾病，包括炎症性和自身免疫性疾病方面具有益处。
• Toward a molecular-size tinkertoy construction set. Preparation of terminally functionalized [n]staffanes from [1.1.1]propellane
  作者：Piotr Kaszynski、Andrienne C. Friedli、Josef Michl

  DOI：10.1021/ja00028a029

  日期：1992.1

  of [n]staffanes (the oligomers of [1.1.1]propellane n=1-5) functionalized on one or both ends is described,and their properties are summarized. The substituents are -COOCH 3 ,-n-C 4 H 9 ,-C 6 H 5 ,-Br,-I and -SCOCH 3 , and their conversion to others,such as -COOH, -COCH 3 and -SH,is demonstrated. it is proposed that these rod-shaped molecules will be useful in the development of a molecular-size civil

  描述了一种在一端或两端官能化的 [n]staffanes（[1.1.1]propellane 的低聚物 n=1-5）的简便但低场合成，并总结了它们的性质。取代基为-COOCH 3 、-nC 4 H 9 、-C 6 H 5 、-Br、-I 和-SCOCH 3 ，并证明了它们向其他取代基如-COOH、-COCH 3 和-SH 的转化。建议这些棒状分子将有助于开发类似于儿童玩具建筑套装的分子大小的土木工程建筑套装
• Spirocyclic indolines as IL-17 modulators
  申请人：UCB BIOPHARMA SRL

  公开号：US11052076B2

  公开（公告）日：2021-07-06

  A series of substituted spirocyclic 2-oxoindoline derivatives, and analogues thereof, being potent modulators of human IL-17 activity, are accordingly of benefit in the treatment and/or prevention of various human ailments, including inflammatory and autoimmune disorders.

  一系列取代的螺环 2-氧代吲哚啉衍生物及其类似物是人类 IL-17 活性的强效调节剂，因此可用于治疗和/或预防各种人类疾病，包括炎症和自身免疫性疾病。
• Spirocyclic Indolines as IL-17 Modulators
  申请人：UCB Biopharma SRL

  公开号：US20200138797A1

  公开（公告）日：2020-05-07

  A series of substituted spirocyclic 2-oxoindoline derivatives, and analogues thereof, being potent modulators of human IL-17 activity, are accordingly of benefit in the treatment and/or prevention of various human ailments, including inflammatory and autoimmune disorders.