8-(2-methoxy-2-methylpropanoyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 557892
• 分子式: C12H21N3O3
• 平均质量: 255.31344
• 单一同位素质量: 255.15829155
• SMILES: C12CN(C(=O)C(OC)(C)C)CCN1CCNC2=O
• Canonical SMILES: COC(C(=O)N1CCN2C(C1)C(=O)NCC2)(C)C
• InChI: InChI=1S/C12H21N3O3/c1-12(2,18-3)11(17)15-7-6-14-5-4-13-10(16)9(14)8-15/h9H,4-8H2,1-3H3,(H,13,16)
• InChIKey: QFGYPIGUQPIONE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methoxy-2-methylpropanoyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-(2-methoxy-2-methylpropanoyl)-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-(2-methoxy-2-methylpropanoyl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 14.20594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0182533
• LogD (pH = 7.4): -0.9738565
• Log P: -0.9732599
• 摩尔折射率: 66.5498 cm^3
• 极化性: 26.064352 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.41
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2