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

• ChemBase编号: 609060
• 分子式: C15H27N3O6S
• 平均质量: 377.45638
• 单一同位素质量: 377.1620566
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)COCCOC)CCN([C@@H]2C1)CC(=O)N(C)C
• Canonical SMILES: COCCOCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)N(C)C
• InChI: InChI=1S/C15H27N3O6S/c1-16(2)14(19)8-17-4-5-18(15(20)9-24-7-6-23-3)13-11-25(21,22)10-12(13)17/h12-13H,4-11H2,1-3H3/t12-,13+/m1/s1
• InChIKey: FGOUHALTJFCBLV-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-[2-(2-methoxyethoxy)acetyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4aR,7aS)-4-[2-(2-methoxyethoxy)acetyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: 2-[(4aR*,7aS*)-4-[(2-methoxyethoxy)acetyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 19.749603
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.0661857
• LogD (pH = 7.4): -3.0587258
• Log P: -3.05863
• 摩尔折射率: 90.4487 cm^3
• 极化性: 36.5713 Å^3
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.51
• LOG S: -1.97
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 7