diethyl(methyl)[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium bromide

• ChemBase编号: 816
• 分子式: C21H26BrNO3
• 平均质量: 420.34004
• 单一同位素质量: 419.1096057
• SMILES: O(CC[N+](CC)(CC)C)C(=O)C1c2c(Oc3c1cccc3)cccc2.[Br-]
• Canonical SMILES: CC[N+](CCOC(=O)C1c2ccccc2Oc2c1cccc2)(CC)C.[Br-]
• InChI: InChI=1S/C21H26NO3.BrH/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20;/h6-13,20H,4-5,14-15H2,1-3H3;1H/q+1;/p-1
• InChIKey: PQMWYJDJHJQZDE-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: diethyl(methyl)[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium bromide
• IUPAC传统名: methantheline bromide
• 商标名: Asabaine; Avagal; Banthin; Banthine; Dixamone Bromide; Doladene; Frenogastrico; Gastrin I; Gastrin-1 Human; Gastron; Gastrosedan; Mantheline; Metantyl; Metaxan; Methanide; Methelina; Resobantin; Ulcine; Ulcudexter; Vagamin; Vagantin; Xanteline
• 别名: Methantheline Bromide; Methanthelinium; Methanthelinium Bromide; Methanthelinum; Methanthine Bromide; MTB 51; Banthine Bromide; Methantheline

登记号

• CAS号: 5818-17-7
• PubChem SID: 46505807; 160964279
• PubChem CID: 5883; 4097

理论计算性质

JChem

• Acid pKa: 18.098024
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -0.46935642
• LogD (pH = 7.4): -0.46935642
• Log P: -0.46935642
• 摩尔折射率: 110.4169 cm^3
• 极化性: 38.724056 Å^3
• 极化表面积: 35.53 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: 0.5
• LOG S: -6.45
• 溶解度: 1.32e-04 g/l

详细说明

DrugBank - DB00940

• Drug Groups: approved
• Description: Methantheline is a synthetic antispasmodic. Antispasmodics are used to relieve cramps or spasms of the stomach, intestines, and bladder. Methantheline is used to treat intestine or stomach ulcers (peptic ulcer disease), intestine problems (irritable bowel syndrome), pancreatitis, gastritis, biliary dyskinesia, pylorosplasm, or urinary problems (reflex neurogenic bladder in children).
• Indication: For the treatment of peptic ulcer disease, irritable bowel syndrome, pancreatitis, gastritis, biliary dyskinesia, pylorosplasm, and reflex neurogenic bladder in children.
• Pharmacology: Methantheline is a synthetic quarternary ammonium antimuscarinic used to relieve cramps or spasms of the stomach, intestines, and bladder. It can be used together with antacids or other medicines, such as H2-receptor antagonists, in the treatment of peptic ulcer. Methantheline inhibits muscarinic actions at postganglionic parasympathetic neuroeffector sites.
• Toxicity: Symptoms of overdose: blurred vision (continuing) or changes in near vision, clumsiness or unsteadiness, confusion, convulsions, difficulty in breathing, muscle weakness (severe), or tiredness (severe), dizziness, drowsiness (severe), dryness of mouth, nose, or throat (severe), fast heartbeat, fever, hallucinations, slurred speech, unusual excitement, nervousness, restlessness, or irritability, unusual warmth, dryness, and flushing of skin.
• Affected Organisms: Humans and other mammals
• Biotransformation: Hepatic, by enzymatic hydrolysis.
• Absorption: Rapidly absorbed.