(4aR,7aS)-4-[(3,4-dimethoxyphenyl)methyl]-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 831267
• 分子式: C18H27N3O5S
• 平均质量: 397.48908
• 单一同位素质量: 397.16714198
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C18H27N3O5S/c1-19(2)18(22)21-8-7-20(14-11-27(23,24)12-15(14)21)10-13-5-6-16(25-3)17(9-13)26-4/h5-6,9,14-15H,7-8,10-12H2,1-4H3/t14-,15+/m0/s1
• InChIKey: GJGWURSDWYVQLA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-4-[(3,4-dimethoxyphenyl)methyl]-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-4-[(3,4-dimethoxyphenyl)methyl]-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-4-(3,4-dimethoxybenzyl)-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.46806362
• LogD (pH = 7.4): -0.43344814
• Log P: -0.4329885
• 摩尔折射率: 101.2607 cm^3
• 极化性: 40.43062 Å^3
• 极化表面积: 79.39 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: 6
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.76
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4