2-[(2H11)cyclohexane-1-carbonyl]-1H,2H,3H,4H,6H,7H,11bH-piperazino[2,1-a]isoquinolin-4-one

• ChemBase编号: 176871
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1ccc2c(c1)C1N(CC2)C(=O)CN(C1)C(=O)C1CCCCC1
• Canonical SMILES: O=C(N1CC(=O)N2C(C1)c1ccccc1CC2)C1CCCCC1
• InChI: InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2
• InChIKey: FSVJFNAIGNNGKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(^2H₁₁)cyclohexane-1-carbonyl]-1H,2H,3H,4H,6H,7H,11bH-piperazino[2,1-a]isoquinolin-4-one
• IUPAC传统名: 2-[(^2H₁₁)cyclohexane-1-carbonyl]-1H,3H,6H,7H,11bH-piperazino[2,1-a]isoquinolin-4-one
• 别名: 2-(Cyclohexylcarbonyl)-1,2,3,6,7,11b-hexahydro-4H-(pyrazino-d11)[2,1-a]isoquinolin-4-one; (+/-)-Praziquantel-d11; Azinox-d11; Biltricide-d11; Cesol-d11; Cysticide-d11; Distocide-d11; Droncit-d11; Embay 8440-d11; Prazinon-d11; Pyquiton-d11; Warmnil-d11; Praziquantel-d11

登记号

• CAS号: 1246343-36-1
• PubChem SID: 164232781
• PubChem CID: 46916809

理论计算性质

• Acid pKa: 19.378233
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3015618
• LogD (pH = 7.4): 2.3015625
• Log P: 2.3015625
• 摩尔折射率: 88.7851 cm^3
• 极化性: 34.49192 Å^3
• 极化表面积: 40.62 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: Off-White Solid
• 熔点: 133-137°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - P702097

Labelled Praziquantel (P702095). Anthelmintic, effective against flatworms.

参考文献

• Kuhn, I., et al.: Bioorg. Med. Chem., 18, 7900 (2010)
• Wang, W., et al.: Parasitol., 137, 1905 (2010)