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

• ChemBase编号: 511439
• 分子式: C13H24N4O4S
• 平均质量: 332.41906
• 单一同位素质量: 332.15182627
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)N(C)C)CCN([C@@H]2C1)CC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C13H24N4O4S/c1-14(2)12(18)7-16-5-6-17(13(19)15(3)4)11-9-22(20,21)8-10(11)16/h10-11H,5-9H2,1-4H3/t10-,11+/m1/s1
• InChIKey: ZUGGDGHGDKZSKY-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-4-[(dimethylcarbamoyl)methyl]-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aS,7aR)-4-[(dimethylcarbamoyl)methyl]-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aS*,7aR*)-4-[2-(dimethylamino)-2-oxoethyl]-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): -2.7317045
• LogD (pH = 7.4): -2.7238276
• Log P: -2.7237263
• 摩尔折射率: 81.4219 cm^3
• 极化性: 32.59477 Å^3
• 极化表面积: 81.24 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: 5
• 质子供体: 0
• Log P: -0.83
• LOG S: -2.23
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 2