8-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 710376
• 分子式: C18H19FN4O3
• 平均质量: 358.3668632
• 单一同位素质量: 358.14411871
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1nc2c(c(c1)O)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C18H19FN4O3/c1-21-10-17(25)23-5-4-22(9-15(23)18(21)26)8-12-7-16(24)13-6-11(19)2-3-14(13)20-12/h2-3,6-7,15H,4-5,8-10H2,1H3,(H,20,24)
• InChIKey: KRJOVLSXVLAXRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.940639
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17976272
• LogD (pH = 7.4): 0.092191674
• Log P: 0.098597795
• 摩尔折射率: 91.4048 cm^3
• 极化性: 36.293476 Å^3
• 极化表面积: 76.98 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: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.38
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 2