2-[(4aR,7aS)-4-(oxane-4-carbonyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 683764
• 分子式: C16H27N3O5S
• 平均质量: 373.46768
• 单一同位素质量: 373.16714198
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C3CCOCC3)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)C1CCOCC1
• InChI: InChI=1S/C16H27N3O5S/c1-17(2)15(20)9-18-5-6-19(14-11-25(22,23)10-13(14)18)16(21)12-3-7-24-8-4-12/h12-14H,3-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: YAWIZMWEGMFBOF-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-(oxane-4-carbonyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4aR,7aS)-4-(oxane-4-carbonyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: 2-[(4aR*,7aS*)-6,6-dioxido-4-(tetrahydro-2H-pyran-4-ylcarbonyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4250777
• LogD (pH = 7.4): -2.4166358
• Log P: -2.416527
• 摩尔折射率: 91.7025 cm^3
• 极化性: 36.94389 Å^3
• 极化表面积: 87.23 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: -1.13
• LOG S: -2.27
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 3