(4aS,7aR)-1-(6-fluoro-4-hydroxyquinoline-3-carbonyl)-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 422516
• 分子式: C17H18FN3O4S
• 平均质量: 379.4059232
• 单一同位素质量: 379.10020529
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(c4c(nc3)ccc(c4)F)O)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc2c(c1O)cc(cc2)F
• InChI: InChI=1S/C17H18FN3O4S/c1-20-4-5-21(15-9-26(24,25)8-14(15)20)17(23)12-7-19-13-3-2-10(18)6-11(13)16(12)22/h2-3,6-7,14-15H,4-5,8-9H2,1H3,(H,19,22)/t14-,15+/m1/s1
• InChIKey: QEJCQIFPYNBDCZ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(6-fluoro-4-hydroxyquinoline-3-carbonyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(6-fluoro-4-hydroxyquinoline-3-carbonyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 6-fluoro-3-{[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-4-quinolinol

理论计算性质

JChem

• Acid pKa: 8.85358
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.48491248
• LogD (pH = 7.4): 0.5295297
• Log P: 0.54504
• 摩尔折射率: 92.0407 cm^3
• 极化性: 37.249172 Å^3
• 极化表面积: 90.81 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: 6
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.2
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 1