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

• ChemBase编号: 176870
• 分子式: C12H14N2O
• 平均质量: 202.25236
• 单一同位素质量: 202.11061308
• SMILES: c1ccc2c(c1)C1N(CC2)C(=O)CNC1
• Canonical SMILES: O=C1CNCC2N1CCc1c2cccc1
• InChI: InChI=1S/C12H14N2O/c15-12-8-13-7-11-10-4-2-1-3-9(10)5-6-14(11)12/h1-4,11,13H,5-8H2
• InChIKey: GTRDOUXISKJZGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H,2H,3H,4H,6H,7H,11bH-piperazino[2,1-a]isoquinolin-4-one
• IUPAC传统名: 1H,2H,3H,6H,7H,11bH-piperazino[2,1-a]isoquinolin-4-one
• 别名: 1,2,3,6,7,11b-Hexahydro-4H-pyrazino[2,1-a]isoquinolin-4-one; (±)-Praziquanamine; DL-Praziquanamine; rac-Praziquanamine

登记号

• CAS号: 61196-37-0
• PubChem SID: 164232780
• PubChem CID: 6453168

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.6796609
• LogD (pH = 7.4): 0.49267286
• Log P: 0.5781181
• 摩尔折射率: 58.017 cm^3
• 极化性: 22.647692 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P702080

Praziquanamine, as the main intermediate for synthesizing antiparasitic agent Praziquantel (P702095).

参考文献

• Dong, Y., et al.: Bioorg. Med. Chem. Lett., 20(8)
• 2481 (2010)