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3-喹噁宁羧酸甲酯盐酸盐 | 54954-73-3

中文名称
3-喹噁宁羧酸甲酯盐酸盐
中文别名
3-喹啉啶羧酸甲酯
英文名称
3-(methoxycarbonyl)quinuclidine hydrochloride
英文别名
methyl quinuclidine-3-carboxylate hydrochloride;methyl 3-quinuclidinecarboxylate hydrochloride;3-methoxycarbonyl-1-azabicyclo[2.2.2]octane hydrochloride;3-Carbomethoxy-1-azabicyclo[2.2.2]octane hydrochloride;quinuclidine-3-carboxylic acid methyl ester; hydrochloride;Chinuclidin-3-carbonsaeure-methylester; Hydrochlorid;3-methoxycarbonyl-quinuclidine HCl;methyl 1-azabicyclo[2.2.2]octane-3-carboxylate;hydrochloride
3-喹噁宁羧酸甲酯盐酸盐化学式
CAS
54954-73-3
化学式
C9H15NO2*ClH
mdl
——
分子量
205.685
InChiKey
NDTQASSGEAZYOT-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 熔点:
    160°C (dec.)

计算性质

  • 辛醇/水分配系数(LogP):
    -3.91
  • 重原子数:
    13
  • 可旋转键数:
    2
  • 环数:
    3.0
  • sp3杂化的碳原子比例:
    0.89
  • 拓扑面积:
    30.7
  • 氢给体数:
    1
  • 氢受体数:
    3

安全信息

  • 危险品标志:
    Xi
  • 安全说明:
    S26,S36
  • 危险类别码:
    R36/37/38
  • 海关编码:
    2933990090

反应信息

  • 作为反应物:
    描述:
    3-喹噁宁羧酸甲酯盐酸盐盐酸sodium hydroxide 、 sodium tetrahydroborate 、 lithium aluminium tetrahydride 、 苄基三乙基氯化铵 、 mercury(II) trifluoroacetate 、 lithium diisopropyl amide 作用下, 以 甲醇乙醚 为溶剂, 反应 9.5h, 生成 trans-2'-methylspiro<1-azabicyclo<2.2.2>octane-3,4'-oxolane>
    参考文献:
    名称:
    Analogs of the muscarinic agent 2'-methylspiro[1-azabicyclo[2.2.2]octane-3,4'-[1,3]dioxolane]: synthesis and pharmacology
    摘要:
    A number of tetrahydrofuran analogues of 2'-methylspiro[1-azabicyclo[2.2.2]octane-3,4'-[1,3]dioxolane] (1) have been prepared with the aim to obtain information about the relative importance of each of the oxygens in 1 for efficacy and for selectivity. In addition, the dimethyl and desmethyl analogues of 1 were prepared. The new compounds were compared to cis- and trans-1 with regard to their ability to displace (-)-[H-3]-3-quinuclidinyl benzilate ((-)-[H-3] QNB) from muscarinic receptors in cerebral cortex, heart, parotid gland, and urinary bladder from guinea pigs. Functioinal studies were made on isolated guinea pig bladder and ileum. The new compounds exhibited both lower affinity and efficacy than cis-1. A conformational study was performed, and the effects of steric and electronic factors on the biological activity of the compounds are discussed.
    DOI:
    10.1021/jm00087a007
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文献信息

  • Selective Chemical Functionalization at N6-Methyladenosine Residues in DNA Enabled by Visible-Light-Mediated Photoredox Catalysis
    作者:Manuel Nappi、Alexandre Hofer、Shankar Balasubramanian、Matthew J. Gaunt
    DOI:10.1021/jacs.0c10616
    日期:2020.12.23
    Selective chemistry that modifies the structure of DNA and RNA is essential to understanding the role of epigenetic modifications. We report a visible-light-activated photocatalytic process that introduces a covalent modification at a C(sp3)-H bond in the methyl group of N6-methyl deoxyadenosine and N6-methyl adenosine, epigenetic modifications of emerging importance. A carefully orchestrated reaction
    修饰 DNA 和 RNA 结构的选择性化学对于理解表观遗传修饰的作用至关重要。我们报告了一种可见光激活的光催化过程,该过程在 N6-甲基脱氧腺苷和 N6-甲基腺苷的甲基 C(sp3)-H 键上引入共价修饰,这是新兴重要性的表观遗传修饰。精心策划的反应结合了硝基吡啶的还原反应,形成亚硝基吡啶自旋捕获剂,以及精确选择性的叔胺介导的 N6-甲基上的氢原子抽象,形成 α-氨基自由基。假定的 α-氨基自由基与亚硝基吡啶交叉偶联产生稳定的缀合物,在 N6-甲基-腺苷上安装标签。我们证明,可以从复杂的混合物中富集含 N6-甲基脱氧腺苷的寡核苷酸,这为识别基因组 DNA 和 RNA 中的这种修饰的应用铺平了道路。
  • Imidazole derivatives and salts thereof and pharmaceutical formulations
    申请人:Burroughs Wellcome Co.
    公开号:US04328234A1
    公开(公告)日:1982-05-04
    Imidazoles of formula (I) ##STR1## wherein A is a chemical bond or a straight or branched, saturated or unsaturated, aliphatic residue having from 1 to 6 carbon atoms wherein 1, 2 or 3 of such carbon atoms may be replaced by a corresponding number of heteroatoms selected from oxygen, sulphur and nitrogen providing (in the case of 2 or 3 heteroatoms) that any such heteroatom is not located adjacent to a further such heteroatoms or heteroatoms R is a fused, saturated or unsaturated, non-aromatic carbocyclic, polycyclic ring system; a saturated or unsaturated, carbocyclic spirocyclic ring system, optionally containing one or more ring heteroatoms selected from oxygen, sulphur and nitrogen; or a saturated or unsaturated, carbocyclic bridged-polycyclic ring system, optionally containing one or more ring heteroatoms selected from oxygen, sulphur and nitrogen and having one or more bridges; or AR together represent a straight or branched, saturated or unsaturated, aliphatic residue having 3 to 6 carbon atoms, wherein 1, 2 or 3 of such carbon atoms may be replaced by a corresponding number of heteroatoms selected from oxygen, sulphur and nitrogen providing (in the case of 2 or 3 heteroatoms) that any such heteroatom is not located adjacent to a further such heteroatom or heteroatoms; which aliphatic residue is substituted by at least two groups, which may be the same or different, selected from the groups specified for R above. and acid addition salts and pharmaceutically acceptable bioprecursors thereof. Methods of preparing the imidazoles are disclosed. The imidazoles and their acid addition salts and bioprecursors are useful in the treatment or prophylaxis of thrombo-embolic conditions.
    Imidazoles的化学式(I)##STR1##其中A是化学键或直链或支链、饱和或不饱和的、具有1至6个碳原子的脂肪残基,其中这些碳原子中的1、2或3个可以被氧、硫和氮等异原子取代,提供(在2或3个异原子的情况下)任何这样的异原子不位于另一个这样的异原子或异原子旁边R是融合的、饱和的或不饱和的、非芳香性碳环多环环系统;一个饱和或不饱和的、碳环螺环系统,可选地含有一个或多个氧、硫和氮等环异原子;或者是一个饱和或不饱和的、碳环桥联多环环系统,可选地含有一个或多个氧、硫和氮等环异原子并具有一个或多个桥梁;或者AR一起表示一个直链或支链、饱和或不饱和、具有3至6个碳原子的脂肪残基,其中这些碳原子中的1、2或3个可以被氧、硫和氮等异原子取代,提供(在2或3个异原子的情况下)任何这样的异原子不位于另一个这样的异原子或异原子旁边;这种脂肪残基被至少两个可能相同或不同的从上述R中指定的基团取代。其酸盐和药学上可接受的生物前体。揭示了制备咪唑的方法。咪唑及其酸盐和生物前体在治疗或预防血栓栓塞症方面是有用的。
  • Cyclic amine derivative or salt thereof
    申请人:Hayashibe Satoshi
    公开号:US20070197594A1
    公开(公告)日:2007-08-23
    Provided are compounds which are an NMDA antagonist having a broad safety margin and are useful as a treating agent or a preventing agent for Alzheimer's disease, cerebrovascular dementia, Parkinson's disease, ischemic apoplexy, pain, etc. Concretely provided are an amine derivative or its salt characterized in that the amine-containing structure A therein bonds to a 2- or 3-cyclic condensed ring (e.g., indane, tetralone, 4,5,6,7-tetrahydrobenzothiophene, 4,5,6,7-tetrahydrobenzofuran, 7,8-dihydro-6H-indeno[4,5-b]furan, 2,3-dihydro- 1 H-cyclopenta[1]naphthalene) via X 1 (bond or lower alkylene); and an NMDA antagonist containing it as an active ingredient thereof.
    提供的化合物是NMDA受体拮抗剂,具有广泛的安全边界,并可用作治疗或预防阿尔茨海默病、脑血管性痴呆、帕金森病、缺血性卒中、疼痛等药物。具体提供的是胺衍生物或其盐,其特点在于其中含有胺基结构A,通过X1(键或低碳烷基)与2-或3-环状紧缩环(例如茚烷、四氢萘酮、4,5,6,7-四氢苯并噻吩、4,5,6,7-四氢苯并呋喃、7,8-二氢-6H-茚并[4,5-b]呋喃、2,3-二氢-1H-环戊[1]萘烷)结合;以及含有它作为有效成分的NMDA受体拮抗剂。
  • 1-substituted imidazoles, and salts thereof, a method for their preparation and pharmaceutical formulations thereof
    申请人:THE WELLCOME FOUNDATION LIMITED
    公开号:EP0015002A1
    公开(公告)日:1980-09-03
    Imidazoles of formula (I) wherein A is a chemical bond or a straight or branched, saturated or unsaturated, aliphatic residue having from 1 to 6 carbon atoms, optionally substituted and/or optionally including 1, 2 or3 heteroatoms selected from oxygen, sulphur and nitrogen providing (in the case of 2 or 3 heteroatoms) that any such heteroatom is not located adjacent to a further such heteroatom or heteroatoms, the total number of said carbon atoms and heteroatoms not exceeding 6. R is a fused, saturated or unsaturated, non-aromatic carbocyclic, bi- or tri-cyclic ring system providing that when R is a 9- decahydronaphthyl group, A does not represent a carbonyl group, a saturated or unsaturated, carbocyclic spirocyclic ring system, optionally containing one or more ring heteroatoms selected from oxygen, sulphur and nitrogen; or a saturated or unsaturated. carbocyclic bridged-polycyclic ring system, optionally containing one or more ring heteroatoms selected from oxygen, sulphur and nitrogen and having one or more bridges providing that when R is an adamantanyl group, A does not represent an ethylene radical (-(CH2)2-) substituted at the carbon atom a to the adamantanyl group by a hydroxy, oxo, ether or thioether grouping; or AR together represent a straight or branched, saturated or unsaturated, aliphatic residue having 3 to 6 carbon atoms, optionally substituted and/or optionally including 1, 2 or 3 heteroatoms selected from oxygen, sulphur and nitrogen providing (in the case of 2 or 3 heteroatoms) that any such heteroatom is not located adjacent to a further such heteroatom or heteroatoms, the total number of said carbon and heteroatoms not exceeding 6; which aliphatic residue is substituted by at least two groups, which may be the same or different, selected from the groups specified for R above and acid addition salts and pharmaceutically acceptable bioprecursors thereof. Methods of preparing the imidazoles are disclosed The imidazoles and their acid addition salts an bioprecur. sors are useful in the treatment of prophylaxis of thrombo- embolic conditions.
    式(I)的咪唑 其中 A 是化学键或直链或支链、饱和或不饱和、脂肪族残基,具有 1 至 6 个碳原子,任选被取代和/或任选包括 1、2 或 3 个选自氧、硫和氮的杂原子,条件是(在 2 或 3 个杂原子的情况下)任何此类杂原子不与另一个或多个此类杂原子相邻,所述碳原子和杂原子的总数不超过 6。 R 是融合的、饱和或不饱和的、非芳香族碳环、双环或三环的环系统,但当 R 是 9-十氢萘基时,A 不代表羰基、饱和或不饱和的碳环螺环系统,可选地含有一个或多个选自氧、硫和氮的环杂原子;或饱和或不饱和的碳环桥聚环系统。(b) 碳环桥式多环环系统,可选择含有一个或多个选自氧、硫和氮的环杂原子,并 具有一个或多个桥,条件是当 R 为金刚烷基时,A 不代表在金刚烷基的碳原子 a 处被羟基、氧代、醚或硫醚基团取代的乙烯基 (-(CH2)2-);或 AR 共同代表直链或支链、饱和或不饱和、具有 3 至 6 个碳原子的脂族残基,可选被取代和/或可选包括 1、2 或 3 个选自氧、硫和氮的杂原子,前提是(在 2 或 3 个杂原子的情况下)任何此类杂原子不与另一个或多个此类杂原子相邻,所述碳原子和杂原子的总数不超过 6;该脂肪族残基被至少两个基团取代,这两个基团可以相同或不同,选自上述 R 所指的基团及其酸加成盐和药学上可接受的生物前体。 已公开咪唑的制备方法 咪唑类及其酸加成盐和生物前体可用于血栓栓塞的预防治疗。
  • A novel substituted pyrazine, formulations thereof and use in medicine
    申请人:MERCK SHARP & DOHME LTD.
    公开号:EP0416754A2
    公开(公告)日:1991-03-13
    The compound (R)-3-[2-(6-chloropyrazin)yl]-1-azabicyclo[2.2.2]octane and its salts behave as M₁, M₃ muscarinic agonists and are useful in the treatment of neurological and mental disorders, preferably in a pharmaceutical formulation comprising the active compound in association with a pharmaceutically acceptable carrier. The compound can be prepared by via methods analogous to those known in the art and a chiral acid resolution.
    化合物(R)-3-[2-(6-氯吡嗪)-l]-1-氮杂双环[2.2.2]辛烷及其盐可作为 M₁、M₃ muscarinic 激动剂,可用于治疗神经和精神疾病,优选的药物制剂包括活性化合物与药学上可接受的载体。该化合物可通过类似于本领域已知的方法和手性酸解析法制备。
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