3-(diethylcarbamoyl)-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl acetate

• ChemBase编号: 647
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: O(C1C(CN2C(C1)c1c(CC2)cc(OC)c(OC)c1)C(=O)N(CC)CC)C(=O)C
• Canonical SMILES: CCN(C(=O)C1CN2CCc3c(C2CC1OC(=O)C)cc(c(c3)OC)OC)CC
• InChI: InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3
• InChIKey: JSZILQVIPPROJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diethylcarbamoyl)-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl acetate
• IUPAC传统名: benzquinamide
• 商标名: BZQ; Benzchinamide; Emete-con; Emeticon; Promecon; Quantril
• 别名: Benzquinamide; Promecon; Quantrin; Emete-Con

登记号

• CAS号: 63-12-7
• PubChem SID: 46506155; 160964110
• PubChem CID: 2342
• CHEMBL: 1201250
• KEGG ID: D00243
• 美国药典/FDA物质标识码: 0475EA27Q3
• 维基百科标题: Benzquinamide

理论计算性质

JChem

• Acid pKa: 19.607786
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5742615
• LogD (pH = 7.4): 1.064082
• Log P: 1.4195195
• 摩尔折射率: 110.471 cm^3
• 极化性: 43.126442 Å^3
• 极化表面积: 68.31 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: 2.49
• LOG S: -2.92
• 溶解度: 4.90e-01 g/l

分子性质

理化性质

• 溶解度: 153 mg/L
• 疏水性(logP): 1.7

药理学性质

• 给药途径: Suppository, Injection
• 美国（FDA）药品许可证: Quantril

详细说明

DrugBank - DB00767

• Drug Groups: approved
• Description: Benzquinamide is an antiemetic compound with antihistaminic, mild anticholinergic, and sedative properties. The mechanism of action is not known, but presumably benzquinamide works via antagonism of muscarinic acetycholine receptors and histamine H1 receptors.
• Indication: Used to prevent and treat nausea and vomiting associated with anesthesia and surgery, administered intramuscularly or intravenously.
• Pharmacology: Benzquinamide is an antiemetic compound with antihistaminic, mild anticholinergic, and sedative properties.
• Affected Organisms: Humans and other mammals
• Absorption: Incomplete, with 33–39% bioavailability via the capsule and suppository routes, relative to the intramuscular route.
• Half Life: 1-1.6 hours (for all formulations)