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

• ChemBase编号: 325461
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(cc(c3)C)C)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C16H22N2O3S/c1-11-6-12(2)8-13(7-11)16(19)18-5-4-17(3)14-9-22(20,21)10-15(14)18/h6-8,14-15H,4-5,9-10H2,1-3H3/t14-,15+/m1/s1
• InChIKey: GHKVGHIXXNXRDW-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3,5-dimethylbenzoyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3,5-dimethylbenzoyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3,5-dimethylbenzoyl)-4-methyloctahydrothieno[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): 0.83176917
• LogD (pH = 7.4): 0.92378277
• Log P: 0.92509156
• 摩尔折射率: 86.0045 cm^3
• 极化性: 33.84097 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.63
• LOG S: -2.09
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1