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

• ChemBase编号: 828382
• 分子式: C17H15FN4O3
• 平均质量: 342.3244032
• 单一同位素质量: 342.11281858
• SMILES: C12N(C(=O)CNC1=O)CCN(C(=O)c1nc3c(F)cccc3cc1)C2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C17H15FN4O3/c18-11-3-1-2-10-4-5-12(20-15(10)11)17(25)21-6-7-22-13(9-21)16(24)19-8-14(22)23/h1-5,13H,6-9H2,(H,19,24)
• InChIKey: GIHZHVPTFGWUFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.382709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1605439
• LogD (pH = 7.4): -0.16093902
• Log P: -0.16053885
• 摩尔折射率: 85.0065 cm^3
• 极化性: 33.36857 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 0.39
• LOG S: -2.03
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 1