(4aR,7aS)-1-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 679977
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: S1(=O)(=O)C[C@H]2N(Cc3nc4c(c(c3)O)cc(cc4C)C)CCN[C@H]2C1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CN1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C18H23N3O3S/c1-11-5-12(2)18-14(6-11)17(22)7-13(20-18)8-21-4-3-19-15-9-25(23,24)10-16(15)21/h5-7,15-16,19H,3-4,8-10H2,1-2H3,(H,20,22)/t15-,16+/m0/s1
• InChIKey: YGUDBFDQKUREGL-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.54704
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8949421
• LogD (pH = 7.4): 0.7419989
• Log P: 1.1210092
• 摩尔折射率: 95.7607 cm^3
• 极化性: 39.727383 Å^3
• 极化表面积: 82.53 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: 6
• 质子供体: 2
• Log P: 1.93
• LOG S: -2.48
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 2