(4aR,7aS)-1-methanesulfonyl-4-(4-methoxybenzoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 719889
• 分子式: C15H20N2O6S2
• 平均质量: 388.4591
• 单一同位素质量: 388.07627837
• SMILES: [C@H]12N(S(=O)(=O)C)CCN([C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C
• InChI: InChI=1S/C15H20N2O6S2/c1-23-12-5-3-11(4-6-12)15(18)16-7-8-17(24(2,19)20)14-10-25(21,22)9-13(14)16/h3-6,13-14H,7-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: WDCFHCYGHKBHFO-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5374895
• LogD (pH = 7.4): -1.5374893
• Log P: -1.5374893
• 摩尔折射率: 90.2575 cm^3
• 极化性: 36.774624 Å^3
• 极化表面积: 101.06 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: -0.29
• LOG S: -3.09
• 极化表面积: 101.06 Å^2
• 可自由旋转的化学键: 2