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

• ChemBase编号: 631211
• 分子式: C16H15F4N3O4
• 平均质量: 389.3016128
• 单一同位素质量: 389.09986886
• SMILES: C12N(C(=O)CNC1=O)CCN(C(=O)c1c(OC(C(F)F)(F)F)cccc1)C2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)c1ccccc1OC(C(F)F)(F)F
• InChI: InChI=1S/C16H15F4N3O4/c17-15(18)16(19,20)27-11-4-2-1-3-9(11)14(26)22-5-6-23-10(8-22)13(25)21-7-12(23)24/h1-4,10,15H,5-8H2,(H,21,25)
• InChIKey: IOVVECUCFUQOQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.419663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31001106
• LogD (pH = 7.4): 0.3063995
• Log P: 0.3100574
• 摩尔折射率: 82.8295 cm^3
• 极化性: 30.866678 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 2.02
• LOG S: -3.76
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3