(4aR,7aS)-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 466083
• 分子式: C17H20N2O5S
• 平均质量: 364.4161
• 单一同位素质量: 364.10929275
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3oc4c(c3C)ccc(c4)OC)CCN[C@H]2C1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C17H20N2O5S/c1-10-12-4-3-11(23-2)7-15(12)24-16(10)17(20)19-6-5-18-13-8-25(21,22)9-14(13)19/h3-4,7,13-14,18H,5-6,8-9H2,1-2H3/t13-,14+/m0/s1
• InChIKey: MLKPDQGNCSBXJU-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.77442694
• LogD (pH = 7.4): -0.07288907
• Log P: -0.049924523
• 摩尔折射率: 90.8504 cm^3
• 极化性: 37.157265 Å^3
• 极化表面积: 88.85 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: -0.4
• LOG S: -2.83
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 2