1-(dimethylethoxycarbonyl)hexahydro-1H-azepine-2-acetic acid | 212650-46-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氮杂环庚烷
• 英文名称: 1-(dimethylethoxycarbonyl)hexahydro-1H-azepine-2-acetic acid
• 英文别名: 1-Boc-perhydroazepine-2-acetic acid；2-{1-[(Tert-butoxy)carbonyl]azepan-2-yl}acetic acid；2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]acetic acid
• CAS: 212650-46-9
• 化学式: C₁₃H₂₃NO₄
• 分子量: 257.33
• InChiKey: DFZJYMHRRVSHQA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.85
• 拓扑面积：
  66.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-(dimethylethoxycarbonyl)hexahydro-1H-azepine-2-acetic acid 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 Hexahydro-2-azepinylessigsaeure
  参考文献：
  名称：

  Design, Synthesis, and Activity of 2-Imidazol-1-ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors

  摘要：

  By the screening of a combinatorial library for inhibitors of nitric oxide (NO) formation by the inducible isoform of nitric oxide synthase (iNOS) using a whole-cell assay, 2-(imidazol-1-yl)pyrimidines were identified. Compounds were found to inhibit the dimerization of iNOS monomers, thus preventing the formation of the dimeric, active form of the enzyme. Optimization led to the selection of the potent, selective, and orally available iNOS dimerization inhibitor, 21b, which significantly ameliorated adjuvant-induced arthritis in a rat model. Analysis of the crystal structure of the 21b-iNOS monomer complex provided a rationalization for both the SAR and the mechanism by which 21b blocks the formation of the protein-protein interaction present in the dimeric form of iNOS.

  DOI：

  10.1021/jm061319i
• 作为产物：
  描述：

  N-叔丁氧羰基-六亚甲基亚胺 、 1-溴-3-甲基-2-丁烯 在 四甲基乙二胺 、 仲丁基锂 作用下， 生成 1-(dimethylethoxycarbonyl)hexahydro-1H-azepine-2-acetic acid
  参考文献：
  名称：

  N-heterocyclic derivatives as NOS inhibitors

  摘要：

  本文描述了公式（I）的N-杂环衍生物，以及其他N-杂环化合物，作为一氧化氮合酶的抑制剂。本文还描述了含有这些化合物的药物组合物，使用这些化合物作为一氧化氮合酶抑制剂的方法，以及合成这些化合物的过程。

  公开号：

  US06432947B1

文献信息

• [EN] (QUINOLINE OR ISOQUINOLINE)SULFONAMIDES OF CYCLIC AMINES AS ANTIPSYCHOTIC DRUGS<br/>[FR] (QUINOLÉINE OU ISOQUINOLÉINE)SULFONAMIDES D'AMINES CYCLIQUES UTILISÉS COMME MÉDICAMENTS ANTIPSYCHOTIQUES
  申请人：INST FARMAKOLOGII POLSKIEJ AKADEMII NAUK

  公开号：WO2016003296A1

  公开（公告）日：2016-01-07

  The invention relates to compounds of general formula (I) wherein: one of A1 and A2 represents a nitrogen atom and the other a carbon atom optionally substituted by halogen; the wave line between the sulfonamido moiety and B/C rings represents a single bond linking the sulfur atom to a non-bridgehead carbon atom, with the proviso that the part of ring C being detached by the dashed broken line is unsubstituted; n represents an integer from 0 to 3; Y represents a nitrogen or carbon atom; Z represents a 5-6 membered aromatic/ heteroaromatic ring optionally fused with a further aromatic or non- aromatic 5-6 membered heterocycle, the condensed ring system being linked via a non-bridgehead carbon atom. The compounds display high affinity for the D2, D3, 5-HT1A, 5-HT2A- 5-HT6 and 5-HT7 receptors and are useful for the treatment of psychotropic diseases or disorders associated with disturbances of the dopaminergic/ serotoninergic systems such as schizophrenia and autism.

  本发明涉及一般式（I）的化合物，其中：A1和A2中的一个表示氮原子，另一个表示可选地被卤素取代的碳原子；磺酰胺基团和B/C环之间的波浪线表示单键将硫原子连接到非桥头碳原子，但C环的部分被虚线分离时未被取代；n表示0到3的整数；Y表示氮或碳原子；Z表示一个5-6成员芳香/杂芳环，可选地与进一步的芳香或非芳香5-6成员杂环融合，所述的融合环系统通过非桥头碳原子连接。这些化合物显示出对D2、D3、5-HT1A、5-HT2A-5-HT6和5-HT7受体的高亲和力，并可用于治疗与多巴胺能/ 5-羟色胺能系统紊乱相关的精神病性疾病或障碍，如精神分裂症和自闭症。
• N-Heterocyclic derivatives as nos inhibitors
  申请人：Berlex, Inc.

  公开号：EP1754703A2

  公开（公告）日：2007-02-21

  N-Heterocyclic derivatives of formula (I) are described herein, as well as other N-Heterocycles, as inhibitors of nitric oxide synthase. Pharmaceutical compositions containing these compounds, methods of using these compounds as inhibitors of nitric oxide synthase and processes for synthesizing these compounds are also described herein.

  本文描述了作为一氧化氮合酶抑制剂的式 (I) N-杂环衍生物以及其他 N-杂环。本文还描述了含有这些化合物的药物组合物、使用这些化合物作为一氧化氮合酶抑制剂的方法以及合成这些化合物的工艺。
• N-HETEROCYCLIC DERIVATIVES AS NOS INHIBITORS
  申请人：BERLEX LABORATORIES, INC.

  公开号：EP0968206A1

  公开（公告）日：2000-01-05
• US6432947B1
  申请人：——

  公开号：US6432947B1

  公开（公告）日：2002-08-13
• US6670473B2
  申请人：——

  公开号：US6670473B2

  公开（公告）日：2003-12-30