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

• ChemBase编号: 762152
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C)CCN([C@H]2C1)Cc1nc2c(c(c1)O)cccc2
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C18H21N3O4S/c1-12(22)21-7-6-20(16-10-26(24,25)11-17(16)21)9-13-8-18(23)14-4-2-3-5-15(14)19-13/h2-5,8,16-17H,6-7,9-11H2,1H3,(H,19,23)/t16-,17+/m0/s1
• InChIKey: GJCASTSFKSTXKR-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.021229
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.30148476
• LogD (pH = 7.4): -0.29698512
• Log P: -0.29589134
• 摩尔折射率: 95.2442 cm^3
• 极化性: 39.576088 Å^3
• 极化表面积: 90.81 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: 1
• Log P: 0.81
• LOG S: -2.63
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 2