4-(2',2'-dimethyldodecanoylamino)-3-oxo-2-aza-bicyclo[2.2.2]octane | 876620-70-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 4-(2',2'-dimethyldodecanoylamino)-3-oxo-2-aza-bicyclo[2.2.2]octane
• 英文别名: 2,2-Dimethyl-N-(3-oxo-2-azabicyclo[2.2.2]oct-4-yl)dodecanamide；2,2-dimethyl-N-(3-oxo-2-azabicyclo[2.2.2]octan-4-yl)dodecanamide
• CAS: 876620-70-1
• 化学式: C₂₁H₃₈N₂O₂
• 分子量: 350.545
• InChiKey: WXJYAFKCMBQGGL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  25
• 可旋转键数：
  11
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  58.2
• 氢给体数：
  2
• 氢受体数：
  2

文献信息

• Ligands for G-protein coupled receptors
  申请人：Cambridge Enterprise Ltd.

  公开号：EP2194054A1

  公开（公告）日：2010-06-09

  The invention relates to the generation of a library of compounds enriched in agonist and antagonists for members of the G-protein coupled class of receptors (GPCRs). The library contains compounds of general formula (I) wherein y is any integer from 1 to 8; z is any integer from 0 to 8 with the proviso that y and z cannot simultaneously be 1; X is -CO-(Y)k-(R1)n or SO2-(Y)k-(R1)n; k is 0 or 1 Y is a cycloalkyl or polycyloalkyl group (such as an adamantyl, adamantanemethyl, bicyclooctyl, cyclohexyl, cyclopropyl group); or Y is a cycloalkenyl or polycycloalkenyl group; each R1 is independently selected from hydrogen or an alkyl, haloalkyl, alkoxy, haloalkoxy, alkenyl, alkynyl, alkylamino, alkylaminoalkyl, alkylaminodialkyl, charged alkylaminotrialkyl or charged alkylcarboxylate radical of 1 to 20 carbon atoms; or each R1 is independently selected from fluoro, chloro, bromo, iodo, hydroxy, oxyalkyl, amino, aminoalkyl, aminodialkyl, charged aminotrialkyl, or carboxylate radical; and n is any integer from 1 to m, where m is the maximum number of substitutions permissible on the cyclo-group Y; or alternatively R1 may be selected from a peptido radical, for example having from 1 to 4 peptidic moieties linked together by peptide bonds (for example a peptido radical of 1 to 4 amino acid residues).

  本发明涉及一种富含 G 蛋白偶联受体（GPCR）激动剂和拮抗剂的化合物库的生成。 该化合物库包含通式 (I) 的化合物 其中 y 是 1 到 8 之间的任意整数； z 是 0 至 8 的任意整数，但 y 和 z 不能同时为 1； X 是-CO-(Y)k-(R1)n 或 SO2-(Y)k-(R1)n； k 是 0 或 1 Y 是环烷基或多环烷基（如金刚烷基、金刚烷甲基、双环辛基、环己基、环丙基）； 或 Y 是环烯基或多环烯基； 每个 R1 独立选自氢或 1 至 20 个碳原子的烷基、卤代烷基、烷氧基、卤代烷氧基、烯基、炔基、烷基氨基、烷基氨基烷基、烷基氨基二烷基、带电烷基氨基三烷基或带电烷基羧酸基； 或每个 R1 独立选自氟、氯、溴、碘、羟基、氧烷基、氨基、氨基烷基、氨基二烷基、带电氨基三烷基或带电羧酸烷基；以及 n 是 1 到 m 之间的任意整数，其中 m 是环基 Y 上允许的最大取代数；或 或者 R1 可以选自肽基，例如具有 1 至 4 个通过肽键连接在一起的肽分子（例如 1 至 4 个氨基酸残基的肽基）。
• ANTI-INFLAMMATORY AGENTS
  申请人：Cambridge Enterprise Limited

  公开号：EP1781290B1

  公开（公告）日：2010-12-08
• LIGANDS FOR G-PROTEIN COUPLED RECEPTORS
  申请人：Cambridge Enterprise Limited

  公开号：EP1786810A1

  公开（公告）日：2007-05-23
• Anti-Inflammatory Agents
  申请人：Grainger J. David

  公开号：US20080076755A1

  公开（公告）日：2008-03-27

  The invention provides compounds, compositions, and uses of compounds of general formula (I) or pharmaceutically acceptable salts thereof, for the preparation of a medicament intended to treat an inflammatory disorder wherein y is any integer from 1 to 8; z is any integer from 1 to 8; with the proviso that y and z cannot both equal 1; X is —C —(Y) k —(R 1 ) n or SO 2 —(Y) k (R 1 ) n ; k is 0 or 1; Y is a cycloalkyl or polycyloalkyl group (such as an adamantyl, adamantanemethyl, bicyclooctyl, cyclohexyl, cyclopropyl group); or Y is a cycloalkenyl or polycycloalkenyl group.
• Ligands For G-Protein Coupled Receptors
  申请人：Grainger David J.

  公开号：US20080161283A1

  公开（公告）日：2008-07-03

  The invention relates to the generation of a library of compounds enriched in agonist and antagonists for members of the G-protein coupled class of receptors (GPCRs). The library contains compounds of general formula (I) wherein y is any integer from 1 to 8; z is one integer from 0 to 8 with the proviso that y and z cannot simultaneously be 1; X is —CO—(Y) k —(R 1 ) n or SO 2 —(Y) k —(R 1 ) n ; k is 0 or 1; y is a cycloalkyl or polycyloalkyl group (such as an adamantyl, adamantanemethyl, bicyclooctyl, cyclohexyl, cyclopropyl group); or y is a cycloalkenyl or polycycloalkenyl group; each R 1 is independently selected from hydrogen or an X alkyl, haloalkyl, alkoxy, haloalkoxy, alkenyl, alkynyl, alkylamino, alkylaminoalkyl, alkylaminodialkyl, charged alkylaminotrialkyl or charged alkylcarboxylate radical of 1 to 20 carbon atoms; or each R 1 is independently selected from fluoro, chloro, bromo, iodo, hydroxy, oxyalkyl, amino, aminoalkyl, aminodialkyl, charged aminotrialkyl, or carboxylate radical; and n is any integer from 1 to m, where m is the maximum number of substitutions permissible on the cyclo-group Y; or alternatively R 1 may be selected from a peptido radical, for example having from 1 to 4 peptidic moieties linked together by peptide bonds (for example a peptido radical of 1 to 4 amino acid residues).