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

• ChemBase编号: 768247
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C)CCN([C@H]2C1)Cc1nc2c(nc1C)cccc2
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C18H22N4O3S/c1-12-16(20-15-6-4-3-5-14(15)19-12)9-21-7-8-22(13(2)23)18-11-26(24,25)10-17(18)21/h3-6,17-18H,7-11H2,1-2H3/t17-,18+/m0/s1
• InChIKey: JGDRTFBYOGQUFM-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-[(3-methylquinoxalin-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-[(3-methylquinoxalin-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}-3-methylquinoxaline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7062353
• LogD (pH = 7.4): -0.69294995
• Log P: -0.69277793
• 摩尔折射率: 95.3259 cm^3
• 极化性: 39.845364 Å^3
• 极化表面积: 83.47 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: 0
• Log P: 0.12
• LOG S: -3.34
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 2