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101-31-5 分子结构
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8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate

ChemBase编号:307
分子式:C17H23NO3
平均质量:289.36942
单一同位素质量:289.1677936
SMILES和InChIs

SMILES:
O(C1CC2N(C(CC2)C1)C)C(=O)[C@@H](c1ccccc1)CO
Canonical SMILES:
OC[C@H](c1ccccc1)C(=O)OC1CC2CCC(C1)N2C
InChI:
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13?,14?,15?,16-/m1/s1
InChIKey:
RKUNBYITZUJHSG-LGGPCSOHSA-N

引用这个纪录

CBID:307 http://www.chembase.cn/molecule-307.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
8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate
IUPAC传统名
hyoscyamine
levbid
商标名
Anaspaz
Cystospaz
Daturine
Duboisine
Duretter
Egacene
Egazil
Gastrosed
Levbid
Levsin
Levsinex
OIN
Peptard
Scopolia Extract
Symax
Buwecon
Donnamar
NuLev
Neoquess
别名
L-Tropine Tropate
L-Hyoscyamine
L-Hyoscamine
L-Hyopscyamine
L-Atropine
Hyocyamine
Hyoscyamine
Daturine
Hyoscyamine
(-)-Tropic Acid Ester with Tropine
L-HYOSCYAMINE
CAS号
101-31-5
EC号
202-933-0
PubChem SID
160963770
PubChem CID
64692

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 价格
MP Biomedicals
02151316 external link 加入购物车 请登录

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 15.1457405  质子受体
质子供体 LogD (pH = 5.5) -1.7801015 
LogD (pH = 7.4) -0.40574417  Log P 1.571241 
摩尔折射率 80.8164 cm3 极化性 32.034832 Å3
极化表面积 49.77 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 2.19  LOG S -2.06 
溶解度 2.52e+00 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)
溶解度
3.56 mg/mL expand 查看数据来源
熔点
106-108.5°C expand 查看数据来源
疏水性(logP)
1.8 expand 查看数据来源
保存条件
2-8°C expand 查看数据来源
RTECS编号
NH0875000 expand 查看数据来源
欧盟危险性物质标志
剧毒(Highly toxic) 剧毒(Highly 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:26/28 expand 查看数据来源
安全公开号
S:24-45 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
质检报告
下载链接 expand 查看数据来源

详细说明

详细说明

MP Biomedicals MP Biomedicals DrugBank DrugBank
MP Biomedicals -  02151316 external link
Free Base Crystalline
DrugBank -  DB00424 external link
Item Information
Drug Groups approved
Description Hyoscyamine is a chemical compound, a tropane alkaloid it is the levo-isomer to atropine. It is a secondary metabolite of some plants, particularly henbane (Hyoscamus niger.)
Hyoscyamine is used to provide symptomatic relief to various gastrointestinal disorders including spasms, peptic ulcers, irritable bowel syndrome, pancreatitis, colic and cystitis. It has also been used to relieve some heart problems, control some of the symptoms of Parkinson's disease, as well as for control of respiratory secretions in end of life care.
Indication For treatment of bladder spasms, peptic ulcer disease, diverticulitis, colic, irritable bowel syndrome, cystitis, and pancreatitis. Also used to treat certain heart conditions, to control the symptoms of Parkinson's disease and rhinitis.
Pharmacology L-Hyoscyamine, the active optical isomer of atropine (dl-hyoscyamine), is a tertiary amine anticholinergic gastrointestinal agent.
Toxicity Symptoms of overdose include headache, nausea, vomiting, blurred vision, dilated pupils, hot dry skin, dizziness, dryness of the mouth, difficulty in swallowing, and CNS stimulation. LD50=mg/kg(orally in rat)
Affected Organisms
Humans and other mammals
Biotransformation Hepatic
Absorption Absorbed totally and completely by sublingual administration as well as oral administration.
Half Life 2-3.5 hours
Protein Binding 50%
External Links
Wikipedia
RxList
Drugs.com

参考文献

参考文献

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专利

专利

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