(1R,3R,5S)-8,8-dimethyl-3-[(2-propylpentanoyl)oxy]-8-azabicyclo[3.2.1]octan-8-ium bromide

• ChemBase编号: 399
• 分子式: C17H32BrNO2
• 平均质量: 362.34548
• 单一同位素质量: 361.16164127
• SMILES: [C@H]12[N+]([C@@H](CC2)C[C@H](C1)OC(=O)C(CCC)CCC)(C)C.[Br-]
• Canonical SMILES: CCCC(C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C)CCC.[Br-]
• InChI: InChI=1S/C17H32NO2.BrH/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4;/h13-16H,5-12H2,1-4H3;1H/q+1;/p-1/t14-,15+,16+
• InChIKey: QSFKGMJOKUZAJM-CNKDKAJDSA-M

名称和登记号

名称

• IUPAC标准名: (1R,3R,5S)-8,8-dimethyl-3-[(2-propylpentanoyl)oxy]-8-azabicyclo[3.2.1]octan-8-ium bromide
• IUPAC传统名: (1R,3R,5S)-8,8-dimethyl-3-[(2-propylpentanoyl)oxy]-8-azabicyclo[3.2.1]octan-8-ium bromide
• 商标名: Anisotropine methobromide; Endovalpin; Lytispasm; Methyloctatropine bromide; Octatropine; Valpin 50
• 别名: 甲溴辛托品; 溴甲辛托品; Anisotropine Methylbromide; Anisotropine methyl bromide

登记号

• CAS号: 80-50-2
• EC号: 201-285-6
• MDL号: MFCD00083234
• PubChem SID: 24890953; 160963862
• PubChem CID: 657201

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -0.66585374
• LogD (pH = 7.4): -0.66585374
• Log P: -0.66585374
• 摩尔折射率: 93.2643 cm^3
• 极化性: 32.810318 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.4
• LOG S: -6.57
• 溶解度: 9.67e-05 g/l

分子性质

理化性质

• 溶解度: 1600 mg/L
• 疏水性(logP): 0.60

安全信息

• RTECS编号: YM3710000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3077
• 德国WGK号: 3
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 20/21/22-50/53
• 安全公开号: 36-60-61
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H302-H312-H332-H400
• GHS警示性声明: P273-P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• 保存温度: 2-8°C

详细说明

DrugBank - DB00517

• Drug Groups: approved
• Description: Anisotropine methylbromide is a quaternary ammonium compound. Its use as treatment adjunct in peptic ulcer has been replaced by the use of more effective agents. Depending on the dose, anisotropine methylbromide may reduce the motility and secretory activity of the gastrointestinal system, and the tone of the ureter and urinary bladder and may have a slight relaxant action on the bile ducts and gallbladder. In general, smaller doses of anisotropine methylbromide inhibit salivary and bronchial secretions, sweating, and accommodation; cause dilatation of the pupil; and increase the heart rate. Larger doses are required to decrease motility of the gastrointestinal and urinary tracts and to inhibit gastric acid secretion.
• Indication: For use in conjunction with antacids or histamine H₂-receptor antagonists in the treatment of peptic ulcer, to reduce further gastric acid secretion and delay gastric emptying.
• Pharmacology: Anisotropine methylbromide is a quaternary ammonium compound. Its use as treatment adjunct in peptic ulcer has been replaced by the use of more effective agents. Depending on the dose, anisotropine methylbromide may reduce the motility and secretory activity of the gastrointestinal system, and the tone of the ureter and urinary bladder and may have a slight relaxant action on the bile ducts and gallbladder. In general, smaller doses of anisotropine methylbromide inhibit salivary and bronchial secretions, sweating, and accommodation; cause dilatation of the pupil; and increase the heart rate. Larger doses are required to decrease motility of the gastrointestinal and urinary tracts and to inhibit gastric acid secretion.
• Affected Organisms: Humans and other mammals
• Biotransformation: Hepatic, by enzymatic hydrolysis.
• Absorption: Gastrointestinal absorption is poor and irregular. Total absorption after an oral dose is about 10 to 25%.
• Half Life: Not Known
• Protein Binding: Not Known