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

• ChemBase编号: 496044
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1cc(c(cc1)C)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1)C)C)N(C)C
• InChI: InChI=1S/C18H27N3O3S/c1-13-5-6-15(9-14(13)2)10-20-7-8-21(18(22)19(3)4)17-12-25(23,24)11-16(17)20/h5-6,9,16-17H,7-8,10-12H2,1-4H3/t16-,17+/m0/s1
• InChIKey: YVYPRCYMHLVXIQ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7584991
• LogD (pH = 7.4): 0.9069345
• Log P: 0.9091968
• 摩尔折射率: 98.4167 cm^3
• 极化性: 38.87183 Å^3

Provided by Chembridge

• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.54