(4aS,7aR)-1-benzoyl-4-(2-methylpropanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 486947
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3ccccc3)CCN2C(=O)C(C)C)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccccc1)C(C)C
• InChI: InChI=1S/C17H22N2O4S/c1-12(2)16(20)18-8-9-19(15-11-24(22,23)10-14(15)18)17(21)13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: QVUHCEKYFOAAPL-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-benzoyl-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-benzoyl-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-benzoyl-4-isobutyryloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36866468
• LogD (pH = 7.4): 0.36866522
• Log P: 0.36866522
• 摩尔折射率: 89.3947 cm^3
• 极化性: 35.554405 Å^3
• 极化表面积: 74.76 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: 4
• 质子供体: 0
• Log P: -0.03
• LOG S: -3.04
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 2