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152-11-4 分子结构
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2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile

ChemBase编号:543
分子式:C27H38N2O4
平均质量:454.60162
单一同位素质量:454.28315771
SMILES和InChIs

SMILES:
O(c1cc(C(C(C)C)(CCCN(CCc2cc(OC)c(OC)cc2)C)C#N)ccc1OC)C
Canonical SMILES:
COc1ccc(cc1OC)CCN(CCCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N)C
InChI:
InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
InChIKey:
SGTNSNPWRIOYBX-UHFFFAOYSA-N

引用这个纪录

CBID:543 http://www.chembase.cn/molecule-543.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
2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
IUPAC传统名
2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
verapamil
veraβ
商标名
Apo-Verap
Arpamyl
Berkatens
Calan
Calan SR
Cardiagutt
Cardibeltin
Cordilox
Covera-HS
Dignover
Dilacoran
Drosteakard
Geangin
Iproveratril
Isoptimo
Isoptin
Isoptin SR
Novo-Veramil
NU-Verap
Quasar
Securon
Univer
Vasolan
Veracim
Veramex
Veraptin
Verelan
Verelan PM
Verexamil
别名
Berkatens
Calan
Cordilox
Covera
Ethimil
Geangin
Securon
Univer
Vasolan
Verapress
Verelan
Verapamil
Verapamil HCl
Verapamilo [INN-Spanish]
Verapamilum [INN-Latin]
Verapamil
Verapamil [Usan:Ban:Inn]
Isoptin
5-((3,4-Dimethoxyphenethyl)methylamino)-2-(3,4-Dimethoxyphenyl)-2-isopropylvaleronitrile
Iproveratril
(±)-VERAPAMIL HYDROCHLORIDE
CAS号
152-11-4
52-53-9
EC号
205-800-5
PubChem SID
160964006
46508158
PubChem CID
2520
CHEBI ID
9948
ATC码
C08DA01
CHEMBL
6966
Chemspider ID
2425
DrugBank ID
DB00661
IUPHAR配体索引
2406
KEGG ID
D02356
美国药典/FDA物质标识码
CJ0O37KU29
维基百科标题
Verapamil

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) 1.6246759  LogD (pH = 7.4) 2.7877045 
Log P 5.0431857  摩尔折射率 132.6479 cm3
极化性 51.54108 Å3 极化表面积 63.95 Å2
可自由旋转的化学键 13  里宾斯基五规则 false 
Log P 5.23  LOG S -5.06 
溶解度 3.94e-03 g/l 

分子性质

分子性质

理化性质 安全信息 药理学性质 产品相关信息 生物活性(PubChem)
溶解度
4.47 mg/L expand 查看数据来源
熔点
140-150 °C expand 查看数据来源
疏水性(logP)
4.7 expand 查看数据来源
保存条件
Room Temperature (15-30°C) expand 查看数据来源
RTECS编号
YV8320000 expand 查看数据来源
欧盟危险性物质标志
有毒(Toxic) 有毒(Toxic) (T) expand 查看数据来源
联合国危险货物编号
2811 expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
联合国危险货物等级
6.1 expand 查看数据来源
联合国危险货物包装类别(PG)
III expand 查看数据来源
澳大利亚Hazchem
2X expand 查看数据来源
危险公开号
R:25 expand 查看数据来源
安全公开号
S:28-29-36/37/39-45 expand 查看数据来源
欧盟危险货物分类
T2 expand 查看数据来源
欧盟危险识别号(EUHIN)
6.1B expand 查看数据来源
美国ERG指导号
154 expand 查看数据来源
给药途径
Oral, Intravenous expand 查看数据来源
生物利用度
35.1% expand 查看数据来源
排泄
Renal: 11% expand 查看数据来源
半衰期
2.8-7.4 hours expand 查看数据来源
代谢
Hepatic expand 查看数据来源
法定药品分级
Rx-only expand 查看数据来源
妊娠期药物分类
C (US) expand 查看数据来源
美国(FDA)药品许可证
Verapamil expand 查看数据来源
生物活性机理
Calcium antagonist expand 查看数据来源
Inhibits movement of calcium ions across the cell membrane expand 查看数据来源
Protein kinase C inhibitor expand 查看数据来源
质检报告
下载链接 expand 查看数据来源
应用领域
Antiarrhythmic (class IV) agent expand 查看数据来源
Coronary vasodilator expand 查看数据来源
Smooth muscle relaxant. expand 查看数据来源
Used in the treatment of hypertension, angina pectoris, cardiac arrhythmia, and cluster headaches. expand 查看数据来源

详细说明

详细说明

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia
MP Biomedicals -  02195545 external link
Hydrochloride
α1 -Antagonist and calcium channel modulator.
DrugBank -  DB00661 external link
Item Information
Drug Groups approved
Description A calcium channel blocker that is a class IV anti-arrhythmia agent. [PubChem]
Indication For the treatment of hypertension, angina, and cluster headache prophylaxis.
Pharmacology Verapamil is an L-type calcium channel blocker that also has antiarrythmic activity. The R-enantiomer is more effective at reducing blood pressure compared to the S-enantiomer. However, the S-enantiomer is 20 times more potent than the R-enantiomer at prolonging the PR interval in treating arrhythmias.
Toxicity LD50=8 mg/kg (i.v. in mice)
Affected Organisms
Humans and other mammals
Absorption 90%
Half Life 2.8-7.4 hours
Protein Binding 90%
Elimination Approximately 70% of an administered dose is excreted as metabolites in the urine and 16% or more in the feces within 5 days. About 3% to 4% is excreted in the urine as unchanged drug.
References
Bellamy WT: P-glycoproteins and multidrug resistance. Annu Rev Pharmacol Toxicol. 1996;36:161-83. [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
  • Atlas, D. and Adler, M., Proc. Nat. Acad. Sci. U.S.A. , 78 : 1237, (1981).
  • Bellamy WT: P-glycoproteins and multidrug resistance. Annu Rev Pharmacol Toxicol. 1996;36:161-83. Pubmed
  • Knoll, A.G., Angew. Chem., Int. Ed., 1964, 3, 68, (synth, pharmacol)
  • Ramuz, H., Helv. Chim. Acta, 1975, 58, 2050, (synth, ir, ms, pmr, abs config)
  • Ger. Pat., 1978, 2 631 222; CA, 88, 169796, (synth)
  • Baky, S.H. et al., Pharmacol. Biochem. Prop. Drug Subst., 1981, 3, 226, (rev, pharmacol)
  • Guerrero, J.R. et al., Med. Res. Rev., 1984, 4, 87, (rev)
  • Carpy, A. et al., Acta Cryst. C, 1985, 41, 624, (cryst struct)
  • Larangh, J.H., Am. J. Cardiol., Ed., Part 7, 1986, 57, (book)
  • Echizen, H. et al., Clin. Pharmacokinet., 1986, 11, 425, (rev)
  • Theodore, L.J. et al., J.O.C., 1987, 52, 1309, (synth)
  • Chang, Z.L., Anal. Profiles Drug Subst., 1988, 17, 643, (rev)
  • Scheid, W. et al., Arzneim.-Forsch., 1991, 41, 901, (tox)
  • Hofer, C.A. et al., Am. J. Med., 1993, 95, 431, (tox)
  • Longstreth, J.A., Drug Stereochem., (Ed. Wainer, I.W.), M. Dekker, 1993, 315, (rev)
  • Negwer, M., Organic-Chemical Drugs and their Synonyms, 7th edn., Akademie-Verlag, 1994, 10669; 10670
  • Brogden, R.N. et al., Drugs, 1996, 51, 792, (rev)
  • Dooley, M. et al., Drugs, 1998, 56, 837-844, (rev)
  • Martindale, The Extra Pharmacopoeia, 32nd edn., Pharmaceutical Press, 1999, 960
  • Bannister, R.M. et al., Org. Process Res. Dev., 2000, 4, 467-472, (synth, pmr)
  • Brenna, E. et al., Eur. J. Org. Chem., 2001, 1349-1357, (synth)
  • Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, IRV000; VHA450
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专利

专利

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