8-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 702244
• 分子式: C15H15F2N3O4
• 平均质量: 339.2941064
• 单一同位素质量: 339.10306242
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1cc3OC(Oc3cc1)(F)F)CC2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)Cc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C15H15F2N3O4/c16-15(17)23-11-2-1-9(5-12(11)24-15)7-19-3-4-20-10(8-19)14(22)18-6-13(20)21/h1-2,5,10H,3-4,6-8H2,(H,18,22)
• InChIKey: HEOIUAFITGTOHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.316708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.041539237
• LogD (pH = 7.4): 0.7796894
• Log P: 0.81263644
• 摩尔折射率: 74.7485 cm^3
• 极化性: 29.711327 Å^3

Provided by Chembridge

• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.9