(1R,2R,4S,5S,7S)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium bromide

• ChemBase编号: 72831
• 分子式: C18H24BrNO4
• 平均质量: 398.29146
• 单一同位素质量: 397.08887025
• SMILES: [Br-].[C@@H]12[C@@H]3[C@H]([C@@H]([N+]1(C)C)C[C@@H](C2)OC(=O)[C@@H](c1ccccc1)CO)O3
• Canonical SMILES: OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2[C@@H]3[C@H]([C@H](C1)[N+]2(C)C)O3.[Br-]
• InChI: InChI=1S/C18H24NO4.BrH/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;/h3-7,12-17,20H,8-10H2,1-2H3;1H/q+1;/p-1/t12-,13-,14?,15?,16-,17+;/m1./s1
• InChIKey: CXYRUNPLKGGUJF-IWBLJBMISA-M

名称和登记号

名称

• IUPAC标准名: (1R,2R,4S,5S,7S)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium bromide
• IUPAC传统名: (1R,2R,4S,5S,7S)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium bromide
• 别名: Scopolamine methyl bromide; Pamine; Methscopolamine bromide

登记号

• CAS号: 155-41-9
• PubChem SID: 162037752
• PubChem CID: 5459110

理论计算性质

• Acid pKa: 15.14574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2673843
• LogD (pH = 7.4): -3.2673843
• Log P: -3.2673843
• 摩尔折射率: 95.6349 cm^3
• 极化性: 33.79425 Å^3
• 极化表面积: 59.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: -20°C

产品相关信息

• 成盐信息: bromide

详细说明

Selleck Chemicals - S1978

Research Area: Neurological Disease
Biological Activity:
Methscopolamine (Pamine)is a muscarinic acetylcholine receptors blocker. It is a muscarinic antagonist structurally similar to the neurotransmitter acetylcholine and acts by blocking the muscarinic acetylcholine receptors and is thus classified as an anticholinergic. It also may work directly on the vomiting center. Methscopolamine bromide must be taken before the onset of motion sickness to be effective. It acts by interfering with the transmission of nerve impulses by acetylcholine in the parasympathetic nervous system (specifically the vomiting center). [1]

参考文献

• http://en.wikipedia.org/wiki/Methscopolamine