3H,4'H-spiro[2-benzofuran-1,1'-cyclohexane]-3,4'-dione | 328233-05-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并呋喃
• 英文名称: 3H,4'H-spiro[2-benzofuran-1,1'-cyclohexane]-3,4'-dione
• 英文别名: spiro[cyclohexane-1,1'(3'H)-isobenzofuran]-3',4-dione；spiro[2-benzofuran-3,4'-cyclohexane]-1,1'-dione
• CAS: 328233-05-2
• 化学式: C₁₃H₁₂O₃
• 分子量: 216.236
• InChiKey: MCXUOMINICLHIE-UHFFFAOYSA-N

物化性质

• 沸点：
  443.3±45.0 °C(Predicted)
• 密度：
  1.28±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  16
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3H,4'H-spiro[2-benzofuran-1,1'-cyclohexane]-3,4'-dione 在 sodium tetrahydroborate 作用下， 以 四氢呋喃 、 水 为溶剂， 生成 cis-4'-hydroxy-3H-spiro[2-benzofuran-1,1'-cyclohexan]-3-one
  参考文献：
  名称：

  Identification of positron emission tomography ligands for NPY Y5 receptors in the brain

  摘要：

  A series of trans-3-oxospiro[(aza)isobenzofuran-1(3H),1'-cyclohexane]-4'-carboxamide derivatives were synthesized and profiled for NPY Y5 binding affinity, brain and CSF penetrability in rats, and susceptibility to human and mouse P-glycoprotein transporters in order to develop a PET ligand. Compound 12b exhibited an acceptable profile for a PET ligand, and [C-11]12b was successfully utilized in clinical settings as a Y5 PET ligand. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.07.103
• 作为产物：
  描述：

  在 盐酸 水 、 丙酮 作用下， 反应 4.0h， 生成 3H,4'H-spiro[2-benzofuran-1,1'-cyclohexane]-3,4'-dione
  参考文献：
  名称：

  N-substituted piperidines and their use as pharrmaceuticals

  摘要：

  本发明涉及11-β羟基类固醇脱氢酶类型1的抑制剂、矿物皮质激素受体（MR）的拮抗剂以及其药物组合物。本发明的化合物可用于治疗与11-β羟基类固醇脱氢酶类型1的表达或活性有关的各种疾病，以及与醛固酮过量有关的疾病。

  公开号：

  US20060004049A1

文献信息

• Novel spiro compounds
  申请人：——

  公开号：US20020188124A1

  公开（公告）日：2002-12-12

  Compounds of the general formula (I): 1 wherein Ar 1 represents optionally substituted aryl or heteroaryl; n represents 0 or 1; T, U, V, and W each independently represent nitrogen atom or optionally substituted methine group, where at least two of them represent the said methine group; X represents methine or hydroxy substituted methine; Y represents an optionally substituted imino or oxygen atom are described and claimed. These novel spiro compounds are useful as neuropeptide Y receptor antagonists and as agents for the treatment of various kinds of cardiovascular disorders, central nervous system disorders, metabolic diseases and the like.

  通式(I)的化合物： 1 其中Ar 1 代表可选地取代的芳基或杂芳基； n代表0或1； T、U、V和W各自独立地代表氮原子或可选地取代的次甲基基团，其中至少有两个代表所述次甲基基团； X代表次甲基或羟基取代的次甲基； Y代表可选地取代的亚氨基或氧原子被描述和声称。这些新型的螺环化合物作为神经肽Y受体拮抗剂以及用于治疗各种心血管疾病、中枢神经系统疾病、代谢性疾病等的药物是有用的。
• Syntheses and structure–activity relationships of novel, potent, and selective trans-2-[3-oxospiro[isobenzofuran-1(3H),1′-cyclohexan]-4′-yl]benzimidazole NPY Y5 receptor antagonists
  作者：Yoshio Ogino、Norikazu Ohtake、Yoshikazu Nagae、Kenji Matsuda、Makoto Ishikawa、Minoru Moriya、Maki Kanesaka、Yuko Mitobe、Junko Ito、Tetsuya Kanno、Akane Ishihara、Hisashi Iwaasa、Tomoyuki Ohe、Akio Kanatani、Takehiro Fukami

  DOI：10.1016/j.bmcl.2008.08.021

  日期：2008.9

  ole NPY Y5 receptor antagonists are described. Optimization of the lead compound 2a by incorporating substituents into the 5-position or into both the 5- and 6-positions of the benzimidazole core part led to the identification of 5-(5-methyl-1,2,4-oxadiazol-2-yl)benzimidazole (2r: IC(50)=3.3 nM) and 5-(2-methyltetrazol-5-yl)benzimidazole (2u: IC(50)=5.9 nM), both of which are potent, selective, and

  描述了新型的2- [3-氧杂螺[异苯并呋喃-1（3H），1'-环己基] -4'-基]苯并咪唑NPY Y5受体拮抗剂的合成及其构效关系。通过将取代基并入苯并咪唑核心部分的5位或5位和6位两者中来优化前导化合物2a导致鉴定出5-（5-甲基-1,2,4-恶二唑-2 -基）苯并咪唑（2r：IC（50）= 3.3 nM）和5-（2-甲基四唑-5-基）苯并咪唑（2u：IC（50）= 5.9 nM），两者都是有效的，选择性的和口服的可生物利用的Y5受体拮抗剂。
• 4-AZETIDINYL-1-HETEROATOM LINKED-CYCLOHEXANE ANTAGONISTS OF CCR2
  申请人：Zhang Xuqing

  公开号：US20100267668A1

  公开（公告）日：2010-10-21

  The present invention comprises compounds of Formula (I). wherein: X, R 1 , R 2 , R 3 , and R 4 are as defined in the specification. The invention also comprises a method of preventing, treating or ameliorating a syndrome, disorder or disease, wherein said syndrome, disorder or disease is type II diabetes, obesity and asthma. The invention also comprises a method of inhibiting CCR2 activity in a mammal by administration of a therapeutically effective amount of at least one compound of Formula (I).

  本发明包括式(I)的化合物。其中：X、R1、R2、R3和R4如规范中所定义。该发明还包括一种预防、治疗或改善综合症、紊乱或疾病的方法，其中所述综合症、紊乱或疾病是II型糖尿病、肥胖和哮喘。该发明还包括通过给哺乳动物施用至少一种式(I)化合物的治疗有效量来抑制CCR2活性的方法。
• Spiro compounds
  申请人：Banyu Pharmaceutical Co., Ltd.

  公开号：US06335345B1

  公开（公告）日：2002-01-01

  Spiro compounds of the general formula (I): wherein Ar1 represents an optionally substituted aryl or heteroaryl; n represents 0 or 1; T, U, V and W each represent a nitrogen atom or an optionally substituted methine group, wherein at least two of which represent said methine group; X represents methine; Y represents an optionally substituted imino or oxygen atom. These novel spiro compounds exhibit neuropeptide Y receptor (NPY) antagonistic activities and are useful as agents for the treatment of various diseases related to NPY, for example, cardiovascular disorders, central nervous system disorders, metobolic diseases and the like.

  通式（I）的螺环化合物：其中Ar1代表可选择取代的芳基或杂环芳基；n代表0或1；T、U、V和W分别代表氮原子或可选择取代的甲基基团，其中至少两个代表所述的甲基基团；X代表甲基；Y代表可选择取代的亚胺基或氧原子。这些新型螺环化合物表现出神经肽Y受体（NPY）拮抗活性，并可用作治疗与NPY相关的各种疾病的药物，例如心血管疾病、中枢神经系统疾病、代谢性疾病等。
• Spiro and dispiro 1,2,4-trioxolane antimalarials
  申请人：Medicines for Malaria Ventures MMV

  公开号：US20040039008A1

  公开（公告）日：2004-02-26

  A means and method for treating malaria, schistosomiasis, and cancer using a spiro or dispiro 1,2,4-trioxolane is described. The preferred 1,2,4-trioxolanes include a spiroadamantane group on one side of the trioxolane group, and a spirocyclohexyl on the other side of the trioxolane group, whereby the spirocyclohexyl ring is preferably substituted at the 4-position. In comparison to artemisinin semisynthetic derivatives, the compounds of this invention are structurally simple, easy to synthesize, non-toxic, and potent against malarial parasites.

  本发明涉及使用螺环或二螺环1,2,4-三噁烷治疗疟疾、血吸虫病和癌症的方法和手段。首选的1,2,4-三噁烷包括一个螺环戊烷基团位于三噁烷基团的一侧，以及一个螺环己基团位于三噁烷基团的另一侧，其中螺环己环在4位处优选被取代。与青蒿素半合成衍生物相比，本发明的化合物结构简单，易于合成，无毒，并且对疟原虫具有强效作用。