1,4-二氧杂螺[4.4]壬烷-9-羧酸 | 38853-85-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 1,4-二氧杂螺[4.4]壬烷-9-羧酸
• 英文名称: 1,4-dioxaspiro[4.4]nonane-6-carboxylic acid
• 英文别名: 1,4-dioxa-spiro[4.4]nonane-6-carboxylic acid；2-oxocyclopentanecarboxylic acid ethylene ketal；1,4-dioxaspiro[4.4]nonane-9-carboxylic acid
• CAS: 38853-85-9
• 化学式: C₈H₁₂O₄
• mdl: MFCD20639843
• 分子量: 172.181
• InChiKey: RMNUHMJLVUBJPN-UHFFFAOYSA-N

物化性质

• 沸点：
  329.9±37.0 °C(Predicted)
• 密度：
  1.30±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.875
• 拓扑面积：
  55.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1,4-二氧杂螺[4.4]壬烷-9-羧酸 在 草酰氯 作用下， 以 二氯甲烷 为溶剂， 生成 1,4-dioxaspiro[4.4]nonane-9-carbonyl chloride
  参考文献：
  名称：

  Design of Inhibitors of Scytalone Dehydratase: Probing Interactions with an Asparagine Carboxamide

  摘要：

  Among the active-site residues of scytalone dehydratase, the side-chain carboxamide of asparagine 131 has the greatest potential for strong electrostatic interactions. Structure-based inhibitor design aimed at enhancing interactions with this residue led to the synthesis of a series of highly potent inhibitors that have a five- or six-membered ring containing a carbonyl functionality for hydrogen bonding. To achieve a good orientation for hydrogen bonding, the inhibitors incorporate a phenyl substituent that displaces a phenylalanine residue away from the five- or six-membered rings. Without the phenyl substituent, inhibitor binding potency is diminished by three orders of magnitude. Larger K, values of a site-directed mutant (Asn131Ala) of scytalone dehydratase in comparison to those of wild-type enzyme validate the design concept. The most potent inhibitor (K-i = 15 pM) contains a tetrahydrothiophenone that can form a single hydrogen bond with the asparagine carboxamide. Inhibitors with a butyrolactam that can form two hydrogen bonds with the asparagine carboxamide demonstrate excellent in vivo fungicidal activity. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(02)00272-9
• 作为产物：
  描述：

  2-亚乙二氧基环戊环羧酸乙酯 在 氢氧化钾 作用下， 以 1,4-二氧六环 为溶剂， 反应 12.0h， 生成 1,4-二氧杂螺[4.4]壬烷-9-羧酸
  参考文献：
  名称：

  Design, new synthesis, and calcilytic activity of substituted 3H-pyrimidin-4-ones

  摘要：

  Design, new synthesis, structure-activity relationship studies and calcium receptor antagonist (calcilytic) properties of novel 3H-pyrimidin-4-ones are described. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.03.054

文献信息

• [EN] HISTONE METHYLTRANSFERASE INHIBITORS<br/>[FR] INHIBITEURS DE L'HISTONE MÉTHYLTRANSFÉRASE
  申请人：GLOBAL BLOOD THERAPEUTICS INC

  公开号：WO2018119208A1

  公开（公告）日：2018-06-28

  The present disclosure provides certain angular tricyclic compounds that are histone methyltransi erases G9a and/or GLP inhibitors and are therefore useful for the treatment of diseases treatable by inhibition of G9a and/or GLP such as cancers and hemoglobinpathies (e.g., beta- thalassemia and sickle cell disease). Also provided are pharmaceutical compositions containing such compounds and processes for preparing such compounds.

  本公开提供了一些角三环化合物，这些化合物是组蛋白甲基转移酶G9a和/或GLP的抑制剂，因此可用于治疗可以通过抑制G9a和/或GLP来治疗的疾病，例如癌症和血红蛋白病（例如，β-地中海贫血和镰状细胞病）。还提供了含有这些化合物的药物组合物以及制备这些化合物的方法。
• Heterocyclic antiviral compounds
  申请人：Lemoine Rcmy

  公开号：US20070191406A1

  公开（公告）日：2007-08-16

  Chemokine receptor antagonists, in particular, 3,7-diazabicyclo[3.3.0]octane compounds according to formula (I) wherein R 1 -R 3 R 6c and X 1 are as defined herein are antagonists of chemokine CCR5 receptors which are useful for treating or preventing an human immunodeficiency virus (HIV) infection, or treating AIDS or ARC. The invention further provides methods for treating diseases that are alleviated with CCR5 antagonists. The invention includes pharmaceutical compositions and methods of using the compounds for the treatment of these diseases. The invention further includes processes for the preparation of compounds according to formula I.

  化学因子受体拮抗剂，特别是根据以下公式（I）的3,7-二氮杂双环[3.3.0]辛烷化合物，其中R1-R3R6c和X1如本文所定义，是化学因子CCR5受体的拮抗剂，可用于治疗或预防人类免疫缺陷病毒（HIV）感染，或治疗艾滋病或ARC。该发明还提供了用于治疗通过CCR5拮抗剂缓解的疾病的方法。该发明包括用于治疗这些疾病的药物组合物和使用这些化合物的方法。该发明还包括根据公式I制备化合物的方法。
• Metabolite
  申请人：Riker Laboratories, Inc.

  公开号：US04496734A1

  公开（公告）日：1985-01-29

  Synthetic 5-hydroxy-N-(6-oxo-2-piperidylmethyl)-2-(2,2,2-trifluoroethoxy) benzamide. The compound 5-hydroxy-N-(6-oxo-2-piperidylmethyl)-2-(2,2,2-trifluoroethoxy) benzamide is a metabolite of the antiarrhythmic agent 2,5-bis(2,2,2-trifluoroethoxy)-N-(2-piperidylmethyl)-benzamide.

  合成的5-羟基-N-(6-氧代-2-哌啶甲基)-2-(2,2,2-三氟乙氧基)苯甲酰胺。化合物5-羟基-N-(6-氧代-2-哌啶甲基)-2-(2,2,2-三氟乙氧基)苯甲酰胺是抗心律失常药2,5-双(2,2,2-三氟乙氧基)-N-(2-哌啶甲基)-苯甲酰胺的代谢物。
• Spirohydantoin compounds and their use as selective androgen receptor modulators
  申请人：NOVARTIS AG

  公开号：US20150299120A1

  公开（公告）日：2015-10-22

  The present invention relates to a compound of formula (I-1) in free form or in pharmaceutically acceptable salt form in which the substituents are as defined in the specification; to its preparation, to its use as a medicament and to medicaments comprising it. The present invention further provides a combination of pharmacologically active agents and a pharmaceutical composition.

  本发明涉及一种式子为(I-1)的化合物，其以自由形式或药学上可接受的盐形式存在，其中取代基如规范中定义；以及其制备方法、用作药物的方法和含有该化合物的药物。本发明还提供了一种药理活性剂的组合和制药组合物。
• Histone methyltransferase inhibitors
  申请人：GLOBAL BLOOD THERAPEUTICS, INC.

  公开号：US10829452B2

  公开（公告）日：2020-11-10

  The present disclosure provides compounds of Formula (I) that are histone methyltransferases G9a and/or GLP inhibitors and are therefore useful for the treatment of diseases treatable by inhibition of G9a and/or GLP such as cancers and hemoglobinpathies (e.g., beta thalassemia and sickle cell disease). Also provided are pharmaceutical compositions containing such compounds and processes for preparing such compounds. where R1, alk, R2, Z1, Z2, X, R3, R4, B, a, and b are as described herein.

  本公开提供的式(I)化合物是组蛋白甲基转移酶G9a和/或GLP抑制剂，因此可用于治疗可通过抑制G9a和/或GLP治疗的疾病，如癌症和血红蛋白病（如β地中海贫血和镰状细胞病）。此外，还提供了含有此类化合物的药物组合物和制备此类化合物的工艺。 其中 R1、alk、R2、Z1、Z2、X、R3、R4、B、a 和 b 如本文所述。