8-(2,4-difluorobenzenesulfonyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 776052
• 分子式: C14H15F2N3O4S
• 平均质量: 359.3484064
• 单一同位素质量: 359.07513342
• SMILES: S(=O)(=O)(N1CC2N(C(=O)CN(C2=O)C)CC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)S(=O)(=O)N1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C14H15F2N3O4S/c1-17-8-13(20)19-5-4-18(7-11(19)14(17)21)24(22,23)12-3-2-9(15)6-10(12)16/h2-3,6,11H,4-5,7-8H2,1H3
• InChIKey: QOLQGUFSRAKGMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,4-difluorobenzenesulfonyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-(2,4-difluorobenzenesulfonyl)-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[(2,4-difluorophenyl)sulfonyl]-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.017366
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.58227533
• LogD (pH = 7.4): -0.58227533
• Log P: -0.58227533
• 摩尔折射率: 79.6498 cm^3
• 极化性: 30.989054 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.08
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 1