3-butyl-9,9-dimethyl-2,4,6, 8-tetraoxo-3,7-diazabicyclo[3,3,1]nonane | 90961-81-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 3-butyl-9,9-dimethyl-2,4,6, 8-tetraoxo-3,7-diazabicyclo[3,3,1]nonane
• 英文别名: 3-butyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone
• CAS: 90961-81-2
• 化学式: C₁₃H₁₈N₂O₄
• 分子量: 266.297
• InChiKey: OLXXSWCYGOQRLD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  83.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-butyl-9,9-dimethyl-2,4,6, 8-tetraoxo-3,7-diazabicyclo[3,3,1]nonane 生成 3,7-二丁基-9,9-二甲基-3,7-二氮杂双环[3.3.1]壬烷-2,4,6,8-四酮
  参考文献：
  名称：

  SCHOEN, U.;HACHMEISTER, B.;KEHRBACH, W.;KUEHL, U.;BUSCHMANN, G.

  摘要：

  DOI：
• 作为产物：
  描述：

  1-Butyl-4,4-dimethyl-2,6-dioxo-piperidine-3,5-dicarbonitrile 在 磷酸 、 硫酸 作用下， 以56%的产率得到3-butyl-9,9-dimethyl-2,4,6, 8-tetraoxo-3,7-diazabicyclo[3,3,1]nonane
  参考文献：
  名称：

  Synthesis, Pharmacological Characterization, and Quantitative Structure−Activity Relationship Analyses of 3,7,9,9-Tetraalkylbispidines:  Derivatives with Specific Bradycardic Activity

  摘要：

  A series of 3,7,9,9-tetraalkyl-3,7-diazabicyclo[3.3.1]nonane derivatives (bispidines) was synthesized and identified as potential antiischemic agents. Pharmacological experiments in vitro as well as in vivo are described, and the results are listed. For selection of those compounds fitting best to the desired profile of a specific bradycardic antianginal agent-decrease in heart rate without affecting contractility and blood pressure-these results were scored and ranked. Quantitative structure-activity relationship (QSAR) analyses were performed and discussed a posteriori by means of Hansch, nonelementary discriminant and factor analysis to get insight into the molecular features determining the biological profile. Highly significant equations were obtained, indicating hydrophobic and steric effects. Both pharmacological ranking and QSAR considerations showed compound 6 as the optimum within the structural class under investigation. Compound 6 (tedisamil, KC8857) has been selected as the most promising compound and was chosen for further pharmacological and clinical investigations as an antiischemic drug.

  DOI：

  10.1021/jm970120q

文献信息

• PROCESSES FOR MAKING ALKYLATED ARYLPIPERAZINE AND ALKYLATED ARYLPIPERIDINE COMPOUNDS INCLUDING NOVEL INTERMEDIATES
  申请人：Johnson Matthey Public Limited Company

  公开号：US20150361099A1

  公开（公告）日：2015-12-17

  Novel processes, and intermediates, for making alkylated arylpiperazine and alkylated arylpiperidine compounds of the general formulas (I) and (VII), respectively wherein, R 1 and R 2 are individually selected from hydrogen, alkyl, substituted or alkyl; n=0, 1, or 2; Y=NR 3 R 4 , OR 5 , or SR 5 , where R 3 and R 4 are individually selected from acyl or sulfonyl, and where R 5 is aryl or heteroaryl, or heterocyclic; and Ar is an aryl, heteroaryl, or heterocyclic compound.

  用于制备通式(I)和(VII)中所示的烷基化芳基哌嗪和烷基化芳基哌啶化合物的新工艺和中间体，其中，R1和R2分别选择自氢、烷基、取代基或烷基；n=0、1或2；Y=NR3R4、OR5或SR5，其中R3和R4分别选择自酰基或磺酰基，R5是芳基或杂芳基，或杂环烷基；Ar是芳基、杂芳基或杂环烷基。
• Method of diuretic treatment with 3,7-diazabicyclo[3,3,1]nonane compounds
  申请人：Kali-Chemie Pharma GmbH

  公开号：US05164401A1

  公开（公告）日：1992-11-17

  A method of treating a mammal in need of diruetic treatment by administering an effective diuretic amount of a diuretically active 3,7,9,9-tetrasubstituted 3,7-diazabicyclo[3,3,1]nonane compound, diuretic pharmaceutical compositions containing an effective diuretic amount of a diuretically active 3,7,9,9-tetrasubstituted 3,7-diazabicyclo[3,3,1]nonane compound; and previously unknown diuretically active 3,7,9,9-tetrasubstituted 3,7-diazabicyclo[3,3,1]nonane compounds containing an optionally substituted phenylalkyl group in the 3-position.

  治疗需要利尿治疗的哺乳动物的方法是通过给予具有利尿活性的3,7,9,9-四取代3,7-二氮杂双环[3,3,1]壬烷化合物的有效利尿量进行治疗，包含有效利尿量的具有利尿活性的3,7,9,9-四取代3,7-二氮杂双环[3,3,1]壬烷化合物的利尿药物组合物；以及先前未知的具有利尿活性的3,7,9,9-四取代3,7-二氮杂双环[3,3,1]壬烷化合物，其中在3-位置含有可选择取代的苯基烷基基团。
• SCHON, UWE;KEHRBACH, WOLFGANG;WOLF, KLAUS-ULLRICH
  作者：SCHON, UWE、KEHRBACH, WOLFGANG、WOLF, KLAUS-ULLRICH

  DOI：——

  日期：——
• SCHON, UWE;KEHRBACH, WOLFGANG;BUSCHMANN, GERD;KUHL, ULRICH;ZIEGLER, DIETE+
  作者：SCHON, UWE、KEHRBACH, WOLFGANG、BUSCHMANN, GERD、KUHL, ULRICH、ZIEGLER, DIETE+

  DOI：——

  日期：——
• SCHON, U.;KEHRBACH, W.;BUSCHMANN, G.;KUHL, U.;ZIEGLER, D.
  作者：SCHON, U.、KEHRBACH, W.、BUSCHMANN, G.、KUHL, U.、ZIEGLER, D.

  DOI：——

  日期：——