2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 309103
• 分子式: C8H15N3O
• 平均质量: 169.2242
• 单一同位素质量: 169.12151212
• SMILES: C1(=O)C2N(CCN1C)CCNC2
• Canonical SMILES: O=C1N(C)CCN2C1CNCC2
• InChI: InChI=1S/C8H15N3O/c1-10-4-5-11-3-2-9-6-7(11)8(10)12/h7,9H,2-6H2,1H3
• InChIKey: AQERSHFVJCXUDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 2-methyl-hexahydro-3H-pyrazino[1,2-a]piperazin-1-one
• 别名: 2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

登记号

• CAS号: 1256642-93-9
• MDL号: MFCD18381898

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.9775417
• LogD (pH = 7.4): -2.2938724
• Log P: -1.1869347
• 摩尔折射率: 46.22 cm^3
• 极化性: 18.275305 Å^3
• 极化表面积: 35.58 Å^2