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

• ChemBase编号: 631846
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)(C)C)CCN([C@H]2C1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)(C)C
• InChI: InChI=1S/C19H28N2O4S/c1-19(2,3)18(22)21-10-9-20(16-12-26(23,24)13-17(16)21)11-14-5-7-15(25-4)8-6-14/h5-8,16-17H,9-13H2,1-4H3/t16-,17+/m0/s1
• InChIKey: XVZSLFAOYHSDRK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2,2-dimethylpropanoyl)-4-[(4-methoxyphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2,2-dimethylpropanoyl)-4-[(4-methoxyphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2,2-dimethylpropanoyl)-4-(4-methoxybenzyl)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): 1.3490916
• LogD (pH = 7.4): 1.4095842
• Log P: 1.4104125
• 摩尔折射率: 100.0298 cm^3
• 极化性: 40.409416 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.45
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4