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86-13-5 分子结构
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(1R,5R)-3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane

ChemBase编号:130
分子式:C21H25NO
平均质量:307.4293
单一同位素质量:307.19361443
SMILES和InChIs

SMILES:
O(C1C[C@@H]2N([C@H](CC2)C1)C)C(c1ccccc1)c1ccccc1
Canonical SMILES:
CN1[C@@H]2CC[C@@H]1CC(C2)OC(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19-/m1/s1
InChIKey:
GIJXKZJWITVLHI-RTBURBONSA-N

引用这个纪录

CBID:130 http://www.chembase.cn/molecule-130.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
(1R,5R)-3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane
IUPAC传统名
benztropine
商标名
Akitan
Apo-Benztropine
Cobrentin
Cogentin
Cogentinol
PMS Benztropine
别名
Benzatropina [INN-Spanish]
Benzatropine
Benzatropinum [INN-Latin]
Benztropine Mesylate
Benztropinum
Tropine Benzohydryl Ether
Benzatropine mesilate
Benztropine
CAS号
86-13-5
PubChem SID
160963593
PubChem CID
6832

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID
DrugBank DB00245 external link
PubChem 6832 external link
数据来源 数据ID 价格

理论计算性质

理论计算性质

JChem ALOGPS 2.1
质子受体 质子供体
LogD (pH = 5.5) 0.79359984  LogD (pH = 7.4) 2.0576518 
Log P 4.1854005  摩尔折射率 94.2404 cm3
极化性 37.30829 Å3 极化表面积 12.47 Å2
可自由旋转的化学键 里宾斯基五规则 true 
Log P 4.47  LOG S -5.41 
溶解度 1.21e-03 g/l 

分子性质

分子性质

理化性质 生物活性(PubChem)
溶解度
Very soluble expand 查看数据来源
疏水性(logP)
4.3 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB00245 external link
Item Information
Drug Groups approved
Description Benzotropine is a centrally-acting, antimuscarinic agent used as an adjunct in the treatment of Parkinson’s disease. It may also be used to treat extrapyramidal reactions, such as dystonia and Parkinsonism, caused by antipsychotics (e.g. phenothiazines). Symptoms of Parkinson’s disease and extrapyramidal reactions arise from decreases in dopaminergic activity which creates an imbalance between dopaminergic and cholinergic activity. Anticholinergic therapy is thought to aid in restoring this balance leading to relief of symptoms. In addition to its anticholinergic effects, benztropine also inhibits the reuptake of dopamine at nerve terminals via the dopamine transporter. Benzotropine also produces antagonistic effects at the histamine H1 receptor.
Indication For use as an adjunct in the therapy of all forms of parkinsonism and also for use in the control of extrapyramidal disorders due to neuroleptic drugs.
Pharmacology Benztropine is an anticholinergic used in the symptomatic treatment of all etiologic groups of parkinsonism and drug-induced extrapyramidal reactions (except tardive dyskinesia). Benztropine possesses both anticholinergic and antihistaminic effects, although only the former has been established as therapeutically significant in the management of parkinsonism. Benztropine's anticholinergic activity is about equal to that of atropine. Benztropine also inhibits dopamine reuptake via the dopamine transporter at nerve terminals.
Toxicity Signs of overdose include confusion, nervousness, listlessness, hallucinations, dizziness; muscle weakness, ataxia, dry mouth, mydriasis, blurred vision, palpitations, tachycardia, elevated blood pressure, nausea, vomiting, dysuria, numbness of fingers, headache, delirium, coma, shock, convulsions, respiratory arrest, anhidrosis, hyperthermia, glaucoma, and constipation.
Affected Organisms
Humans and other mammals
Absorption Onset of action is 1-2 hours following oral administration. The onset of action is within minutes when administered by IM or IV injection.
Protein Binding ~95% to serum proteins
References
Wszola BA, Newell KM, Sprague RL: Risk factors for tardive dyskinesia in a large population of youths and adults. Exp Clin Psychopharmacol. 2001 Aug;9(3):285-96. [Pubmed]
van Harten PN, Hoek HW, Matroos GE, Koeter M, Kahn RS: Intermittent neuroleptic treatment and risk for tardive dyskinesia: Curacao Extrapyramidal Syndromes Study III. Am J Psychiatry. 1998 Apr;155(4):565-7. [Pubmed]
External Links
Wikipedia
RxList
Drugs.com

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Wszola BA, Newell KM, Sprague RL: Risk factors for tardive dyskinesia in a large population of youths and adults. Exp Clin Psychopharmacol. 2001 Aug;9(3):285-96. Pubmed
  • van Harten PN, Hoek HW, Matroos GE, Koeter M, Kahn RS: Intermittent neuroleptic treatment and risk for tardive dyskinesia: Curacao Extrapyramidal Syndromes Study III. Am J Psychiatry. 1998 Apr;155(4):565-7. Pubmed
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专利

专利

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