2-methyl-8-{[3-(prop-2-yn-1-yloxy)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 674814
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1cc(OCC#C)ccc1
• Canonical SMILES: C#CCOc1cccc(c1)CN1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C18H21N3O3/c1-3-9-24-15-6-4-5-14(10-15)11-20-7-8-21-16(12-20)18(23)19(2)13-17(21)22/h1,4-6,10,16H,7-9,11-13H2,2H3
• InChIKey: QGAUWJMVGSUNCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{[3-(prop-2-yn-1-yloxy)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 2-methyl-8-{[3-(prop-2-yn-1-yloxy)phenyl]methyl}-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 2-methyl-8-[3-(prop-2-yn-1-yloxy)benzyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.661762
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2161897
• LogD (pH = 7.4): -0.004111735
• Log P: 0.09074642
• 摩尔折射率: 89.8518 cm^3
• 极化性: 34.501713 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.57
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5