(4aS,7aR)-1-(3,5-dimethylbenzoyl)-4-(2-methylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 624896
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(cc(c3)C)C)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C19H28N2O3S/c1-13(2)10-20-5-6-21(18-12-25(23,24)11-17(18)20)19(22)16-8-14(3)7-15(4)9-16/h7-9,13,17-18H,5-6,10-12H2,1-4H3/t17-,18+/m1/s1
• InChIKey: BEWPPLZCDKWJOD-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3,5-dimethylbenzoyl)-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3,5-dimethylbenzoyl)-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3,5-dimethylbenzoyl)-4-isobutyloctahydrothieno[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): 1.731228
• LogD (pH = 7.4): 2.159965
• Log P: 2.1693947
• 摩尔折射率: 99.7487 cm^3
• 极化性: 39.353363 Å^3
• 极化表面积: 57.69 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: 2.04
• LOG S: -3.6
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3