2-(4-hydroxycyclohexanecarbonyl)-1H,2H,3H,4H,6H,7H,11bH-piperazino[2,1-a]isoquinolin-4-one

• ChemBase编号: 171167
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1ccc2c(c1)C1N(CC2)C(=O)CN(C1)C(=O)C1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CCC(CC1)C(=O)N1CC(=O)N2C(C1)c1ccccc1CC2
• InChI: InChI=1S/C19H24N2O3/c22-15-7-5-14(6-8-15)19(24)20-11-17-16-4-2-1-3-13(16)9-10-21(17)18(23)12-20/h1-4,14-15,17,22H,5-12H2/t14?,15-,17?
• InChIKey: OKTGUGBZQBTMHZ-WXXKKXNMSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxycyclohexanecarbonyl)-1H,2H,3H,4H,6H,7H,11bH-piperazino[2,1-a]isoquinolin-4-one
• IUPAC传统名: 2-(4-hydroxycyclohexanecarbonyl)-1H,3H,6H,7H,11bH-piperazino[2,1-a]isoquinolin-4-one
• 别名: 1,2,3,6,7,11b-Hexahydro-2-[(cis-4-hydroxycyclohexyl)carbonyl]-4H-pyrazino[2,1-a]isoquinolin-4-one; cis-(+/-)-1,2,3,6,7,11b-Hexahydro-2-[(4-hydroxycyclohexyl)carbonyl]- 4H-pyrazino[2,1-a]isoquinolin-4-one; cis-Hydroxy Praziquantel; trans-1,2,3,6,7,11b-Hexahydro-2-[(4-hydroxycyclohexyl)carbonyl]- 4H-pyrazino[2,1-a]isoquinolin-4-one; trans-Hydroxy Praziquantel

登记号

• CAS号: 134924-71-3; 134924-68-8
• PubChem SID: 164227077
• PubChem CID: 173759

理论计算性质

• Acid pKa: 18.15645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9148432
• LogD (pH = 7.4): 0.91484404
• Log P: 0.9148441
• 摩尔折射率: 90.4546 cm^3
• 极化性: 35.12219 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid
• 熔点: 150-155°C; 169-171°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - H952405

The main trans-monohydroxylated metabolite of Praziquantel (P702095).

Toronto Research Chemicals - H952400

The main cis-monohydroxylated metabolite of Praziquantel (P702095).

参考文献

• Buehring, K., et al.: Eur. J. Drug Metab. Pharm., 3, 179 (1978)
• Moldeus, P., et al.: Methods Enzymol., 52, 60 (1978)
• Cioli, D., et al.: Pharmacol. Ther., 68, 35 (1978)
• Buehring, K., et al.: Eur. J. Drug Metab. Pharm., 3, 179 (1978)
• Moldeus, P., et al.: Methods Enzymol., 52, 60 (1978)
• Cioli, D., et al.: Pharmacol. Ther., 68, 35 (1978)