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15686-51-8 分子结构
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(2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine

ChemBase编号:168
分子式:C21H26ClNO
平均质量:343.89024
单一同位素质量:343.17029214
SMILES和InChIs

SMILES:
Clc1ccc(C(OCC[C@@H]2N(CCC2)C)(c2ccccc2)C)cc1
Canonical SMILES:
Clc1ccc(cc1)C(c1ccccc1)(OCC[C@H]1CCCN1C)C
InChI:
InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1
InChIKey:
YNNUSGIPVFPVBX-NHCUHLMSSA-N

引用这个纪录

CBID:168 http://www.chembase.cn/molecule-168.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
(2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine
IUPAC传统名
clemastine
商标名
Meclastin
Mecloprodin
Tavist
Tavist-1
别名
Clemastina [INN-Spanish]
Clemastinum [INN-Latin]
Clemastine Fumarate
Clemastine
CAS号
15686-51-8
PubChem SID
46506492
160963631
PubChem CID
26987

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 DB00283 external link
PubChem 26987 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) 1.5297673  LogD (pH = 7.4) 2.7880056 
Log P 4.923333  摩尔折射率 101.6476 cm3
极化性 39.855114 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 5.29  LOG S -5.93 
溶解度 4.05e-04 g/l 

分子性质

分子性质

理化性质 生物活性(PubChem)
溶解度
Soluble (hydrogen fumarate formulation) expand 查看数据来源
疏水性(logP)
5.2 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB00283 external link
Item Information
Drug Groups approved
Description An ethanolamine-derivative, first generation histamine H1 antagonist used in hay fever, rhinitis, allergic skin conditions, and pruritus. It causes drowsiness. [PubChem]
Indication For the relief of symptoms associated with allergic rhinitis such as sneezing, rhinorrhea, pruritus and acrimation. Also for the management of mild, uncomplicated allergic skin manifestations of urticaria and angioedema. Used as self-medication for temporary relief of symptoms associated with the common cold.
Pharmacology Clemastine is an antihistamine with anticholinergic (drying) and sedative side effects. Antihistamines competitively antagonize various physiological effects of histamine including increased capillary permeability and dilatation, the formation of edema, the "flare" and "itch" response, and gastrointestinal and respiratory smooth muscle constriction. Within the vascular tree, H1- receptor antagonists inhibit both the vasoconstrictor and vasodilator effects of histamine. Depending on the dose, H1- receptor antagonists can produce CNS stimulation or depression. Most antihistamines exhibit central and/or peripheral anticholinergic activity. Antihistamines act by competitively blocking H1- receptor sites. Antihistamines do not pharmacologically antagonize or chemically inactivate histamine, nor do they prevent the release of histamine.
Toxicity Oral LD50 in rat and mouse is 3550 mg/kg and 730 mg/kg, respectively. Antihistamine overdosage reactions may vary from central nervous system depression to stimulation. In children, stimulation predominates initially in a syndrome which may include excitement, hallucinations, ataxia, incoordination, muscle twitching, athetosis, hyperthermia, cyanosis convulsions, tremors, and hyperreflexia followed by postictal depression and cardio-respiratory arrest. Convulsions in children may be preceded by mild depression. Dry mouth, fixed dilated pupils, flushing of the face, and fever are common. In adults, CNS depression, ranging from drowsiness to coma, is more common.
Affected Organisms
Humans and other mammals
Biotransformation Antihistamines appear to be metabolized in the liver chiefly via mono- and didemethylation and glucuronide conjugation.
Absorption Rapidly absorbed from the gastrointestinal tract.
Elimination Urinary excretion is the major mode of elimination.
References
Hayashi H, Okajima M, Yamada K: Atrial T (Ta) loop in dogs with or without atrial injury. Am Heart J. 1976 May;91(5):607-17. [Pubmed]
Schran HF, Petryk L, Chang CT, O'Connor R, Gelbert MB: The pharmacokinetics and bioavailability of clemastine and phenylpropanolamine in single-component and combination formulations. J Clin Pharmacol. 1996 Oct;36(10):911-22. [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
  • Hayashi H, Okajima M, Yamada K: Atrial T (Ta) loop in dogs with or without atrial injury. Am Heart J. 1976 May;91(5):607-17. Pubmed
  • Schran HF, Petryk L, Chang CT, O'Connor R, Gelbert MB: The pharmacokinetics and bioavailability of clemastine and phenylpropanolamine in single-component and combination formulations. J Clin Pharmacol. 1996 Oct;36(10):911-22. Pubmed
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专利

专利

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