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

• ChemBase编号: 667729
• 分子式: C18H24N2O5S
• 平均质量: 380.45856
• 单一同位素质量: 380.14059288
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(cc(cc3)C)C)CCN([C@@H]2C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C18H24N2O5S/c1-12-4-5-14(13(2)8-12)18(22)20-7-6-19(17(21)9-25-3)15-10-26(23,24)11-16(15)20/h4-5,8,15-16H,6-7,9-11H2,1-3H3/t15-,16+/m1/s1
• InChIKey: QOQMTDMLVGMRAH-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.022135843
• LogD (pH = 7.4): -0.022135662
• Log P: -0.02213566
• 摩尔折射率: 96.7291 cm^3
• 极化性: 37.96818 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 19.766459

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.15
• LOG S: -3.16
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 3