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124937-51-5 分子结构
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2-[(1S)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol

ChemBase编号:908
分子式:C22H31NO
平均质量:325.48764
单一同位素质量:325.24056462
SMILES和InChIs

SMILES:
Oc1c([C@@H](CCN(C(C)C)C(C)C)c2ccccc2)cc(cc1)C
Canonical SMILES:
Cc1ccc(c(c1)[C@H](c1ccccc1)CCN(C(C)C)C(C)C)O
InChI:
InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m0/s1
InChIKey:
OOGJQPCLVADCPB-FQEVSTJZSA-N

引用这个纪录

CBID:908 http://www.chembase.cn/molecule-908.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-[(1S)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol
IUPAC传统名
detrol
商标名
Detrol
Detrol LA
别名
2-[(1S)-3-[Bis(1-methylethyl)amino]-1-phenylpropyl]-4-methyl-phenol
(S)-Tolterodine
S-(-)-Tolterodine
Tolterodina [INN-Spanish]
Tolterodine L-Tartrate
Tolterodine Tartrate
Tolterodine [INN]
Tolterodinum [INN-Latin]
Tolterondine Tartrate
tolterodine extended release capsules
Tolterodine
TOLTERODINE TARTRATE
2-[(1S)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol
CAS号
124937-51-5
124937-53-7
MDL号
MFCD15147030
PubChem SID
160964371
PubChem CID
60774

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 10.279249  质子受体
质子供体 LogD (pH = 5.5) 2.3333476 
LogD (pH = 7.4) 2.7616951  Log P 5.116409 
摩尔折射率 103.9572 cm3 极化性 40.39475 Å3
极化表面积 23.47 Å2 可自由旋转的化学键
里宾斯基五规则 false 
Log P 5.39  LOG S -4.78 
溶解度 5.34e-03 g/l 

分子性质

分子性质

理化性质 安全信息 产品相关信息 生物活性(PubChem)
疏水性(logP)
5.24 expand 查看数据来源
5.6 expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
纯度
95% expand 查看数据来源
98% expand 查看数据来源
质检报告
下载链接 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank TRC TRC
DrugBank -  DB01036 external link
Item Information
Drug Groups approved; investigational
Description Tolterodine is an antimuscarinic drug that is used to treat urinary incontinence. Tolterodine acts on M2 and M3 subtypes of muscarinic receptors.
Indication For the treatment of overactive bladder (with symptoms of urinary frequency, urgency, or urge incontinence).
Pharmacology Tolterodine is a competitive muscarinic receptor antagonist. Both urinary bladder contraction and salivation are mediated via cholinergic muscarinic receptors. After oral administration, tolterodine is metabolized in the liver, resulting in the formation of the 5-hydroxymethyl derivative, a major pharmacologically active metabolite. The 5-hydroxymethyl metabolite, which exhibits an antimuscarinic activity similar to that of tolterodine, contributes significantly to the therapeutic effect. Both tolterodine and the 5-hydroxymethyl metabolite exhibit a high specificity for muscarinic receptors, since both show negligible activity or affinity for other neurotransmitter receptors and other potential cellular targets, such as calcium channels. Tolterodine has a pronounced effect on bladder function. The main effects of tolterodine are an increase in residual urine, reflecting an incomplete emptying of the bladder, and a decrease in detrusor pressure, consistent with an antimuscarinic action on the lower urinary tract.
Affected Organisms
Humans and other mammals
Half Life 1.9-3.7 hours
Protein Binding Approximately 96.3%.
Elimination Following administration of a 5-mg oral dose of 14C-tolterodine solution to healthy volunteers, 77% of radioactivity was recovered in urine and 17% was recovered in feces in 7 days.
Distribution * 113 ± 26.7 L
External Links
Wikipedia
RxList
Drugs.com
Toronto Research Chemicals -  T535796 external link
A muscarinic receptor antagonist. Used in the treatment of urinary incontinence.

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Nilvebrant, L., et al.: Life Sci., 60, 1129 (1997)
  • Nilvebrant, L., et al.: Eur. J. Pharmacol., 327, 195 (1997)
  • Brynne, N., et al.: Int. J. Clin. Pharmacol. Ther., 35, 287 (1997)
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专利

专利

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