2-methyl-8-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 361271
• 分子式: C13H17F4N3O4
• 平均质量: 355.2853928
• 单一同位素质量: 355.11551892
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)C(=O)COCC(C(F)F)(F)F
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)N(CC2=O)C)COCC(C(F)F)(F)F
• InChI: InChI=1S/C13H17F4N3O4/c1-18-5-9(21)20-3-2-19(4-8(20)11(18)23)10(22)6-24-7-13(16,17)12(14)15/h8,12H,2-7H2,1H3
• InChIKey: WBDZRNYTEBARTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.400345
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4843873
• LogD (pH = 7.4): -1.4843873
• Log P: -1.4843873
• 摩尔折射率: 71.1488 cm^3
• 极化性: 27.173864 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.23
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4