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

• ChemBase编号: 429982
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C)Cc1cccnc1
• InChI: InChI=1S/C16H22N4O4S/c1-18(2)16(22)20-7-6-19(13-10-25(23,24)11-14(13)20)15(21)8-12-4-3-5-17-9-12/h3-5,9,13-14H,6-8,10-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: KTHGMQUXUFZZOP-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N,N-dimethyl-6,6-dioxo-4-[2-(pyridin-3-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-N,N-dimethyl-6,6-dioxo-4-[2-(pyridin-3-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N,N-dimethyl-4-(3-pyridinylacetyl)hexahydrothieno[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): -2.0795913
• LogD (pH = 7.4): -1.9997042
• Log P: -1.9985573
• 摩尔折射率: 90.5579 cm^3
• 极化性: 36.058506 Å^3
• 极化表面积: 90.89 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: -0.94
• LOG S: -1.08
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 2