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

• ChemBase编号: 439673
• 分子式: C15H19N3O6S
• 平均质量: 369.39286
• 单一同位素质量: 369.09945634
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C(=O)c3occc3)CCN([C@@H]2C1)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C(=O)c1ccco1)N(C)C
• InChI: InChI=1S/C15H19N3O6S/c1-16(2)15(21)18-6-5-17(10-8-25(22,23)9-11(10)18)14(20)13(19)12-4-3-7-24-12/h3-4,7,10-11H,5-6,8-9H2,1-2H3/t10-,11+/m0/s1
• InChIKey: LRNCGZROEFXLSP-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.841145
• LogD (pH = 7.4): -1.8411449
• Log P: -1.8411449
• 摩尔折射率: 85.9958 cm^3
• 极化性: 34.021713 Å^3
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.72
• LOG S: -1.73
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 2