(4aR,7aS)-4-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 547151
• 分子式: C14H24N6O3S
• 平均质量: 356.44376
• 单一同位素质量: 356.16305966
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C14H24N6O3S/c1-4-18-10-15-16-13(18)7-19-5-6-20(14(21)17(2)3)12-9-24(22,23)8-11(12)19/h10-12H,4-9H2,1-3H3/t11-,12+/m0/s1
• InChIKey: VYBYPGGUYKOQIS-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-4-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-4-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-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): -2.5444007
• LogD (pH = 7.4): -2.5429358
• Log P: -2.5429173
• 摩尔折射率: 90.4776 cm^3
• 极化性: 34.98835 Å^3
• 极化表面积: 91.64 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: 6
• 质子供体: 0
• Log P: -0.16
• LOG S: -2.97
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 3