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

• ChemBase编号: 161321
• 分子式: C22H33ClN2O5
• 平均质量: 440.96082
• 单一同位素质量: 440.20779985
• SMILES: c1(c(cc2c(c1)C1N(CC2)CC(C(C1)OC(=O)C)C(=O)N(CC)CC)OC)OC.Cl
• Canonical SMILES: CCN(C(=O)C1CN2CCc3c(C2CC1OC(=O)C)cc(c(c3)OC)OC)CC.Cl
• InChI: InChI=1S/C22H32N2O5.ClH/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;1H
• InChIKey: KZLNXGBVFTWMPS-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 hydrochloride
• IUPAC传统名: benzquinamide hydrochloride
• 别名: 2-(Acetyloxy)-N,N-diethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizine-3-carboxamide Hydrochloride; Benzoquinamide Hydrochloride; Benzquinamide Hydrochloride

登记号

• CAS号: 113-69-9
• PubChem SID: 162255456
• PubChem CID: 101584

理论计算性质

• 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

详细说明

Toronto Research Chemicals - B209900

Antipsychotic; antiemetic.

参考文献

• Pinson, Koe., et al.: J. Med. Chem., 7, 635 (1964)
• Goldenthal, E.I., et al.: Toxicol. Appl. Pharmacol., 18, 185 (1964)