(4aS,7aR)-1-(8-hydroxyquinoline-7-carbonyl)-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 537490
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(c4ncccc4cc3)O)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc2c(c1O)nccc2
• InChI: InChI=1S/C17H19N3O4S/c1-19-7-8-20(14-10-25(23,24)9-13(14)19)17(22)12-5-4-11-3-2-6-18-15(11)16(12)21/h2-6,13-14,21H,7-10H2,1H3/t13-,14+/m1/s1
• InChIKey: GHLLWDAINCUWOP-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(8-hydroxyquinoline-7-carbonyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(8-hydroxyquinoline-7-carbonyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 7-{[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-8-quinolinol

理论计算性质

JChem

• Acid pKa: 7.76264
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.32808512
• LogD (pH = 7.4): 0.24520484
• Log P: 0.4023381
• 摩尔折射率: 91.8243 cm^3
• 极化性: 37.53639 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: 0.1
• LOG S: -2.65
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 1