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

• ChemBase编号: 359049
• 分子式: C20H28N2O4S
• 平均质量: 392.51232
• 单一同位素质量: 392.17697839
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(cc(cc3)C)C)CCN([C@@H]2C1)C(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1C)C)C
• InChI: InChI=1S/C20H28N2O4S/c1-13(2)9-19(23)21-7-8-22(18-12-27(25,26)11-17(18)21)20(24)16-6-5-14(3)10-15(16)4/h5-6,10,13,17-18H,7-9,11-12H2,1-4H3/t17-,18+/m1/s1
• InChIKey: YGXRSRXRTXEUMJ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2,4-dimethylbenzoyl)-4-(3-methylbutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2,4-dimethylbenzoyl)-4-(3-methylbutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2,4-dimethylbenzoyl)-4-(3-methylbutanoyl)octahydrothieno[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): 1.584109
• LogD (pH = 7.4): 1.5841094
• Log P: 1.5841095
• 摩尔折射率: 104.0522 cm^3
• 极化性: 40.906387 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.27
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3