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

• ChemBase编号: 417408
• 分子式: C14H14F3N3O4S
• 平均质量: 377.3388696
• 单一同位素质量: 377.0657116
• SMILES: S(=O)(=O)(N1CC2N(C(=O)CNC2=O)CC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)S(=O)(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H14F3N3O4S/c15-14(16,17)9-1-3-10(4-2-9)25(23,24)19-5-6-20-11(8-19)13(22)18-7-12(20)21/h1-4,11H,5-8H2,(H,18,22)
• InChIKey: ZQGHFSBJXFQJCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(trifluoromethyl)benzenesulfonyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[4-(trifluoromethyl)benzenesulfonyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-{[4-(trifluoromethyl)phenyl]sulfonyl}tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 9.708649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21353061
• LogD (pH = 7.4): -0.21539204
• Log P: -0.21350682
• 摩尔折射率: 80.294 cm^3
• 极化性: 30.923742 Å^3
• 极化表面积: 86.79 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: 1.33
• LOG S: -3.09
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 1