2-[(4aR,7aS)-4-[(5-ethylpyridin-2-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 399509
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3ncc(cc3)CC)CCN2CC(=O)N(C)C)C1
• Canonical SMILES: CCc1ccc(nc1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)N(C)C
• InChI: InChI=1S/C18H28N4O3S/c1-4-14-5-6-15(19-9-14)10-21-7-8-22(11-18(23)20(2)3)17-13-26(24,25)12-16(17)21/h5-6,9,16-17H,4,7-8,10-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: GTTZNCVVWBKBJG-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-[(5-ethylpyridin-2-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4aR,7aS)-4-[(5-ethylpyridin-2-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: 2-[(4aR*,7aS*)-4-[(5-ethylpyridin-2-yl)methyl]-6,6-dioxidohexahydrothieno[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): -0.65143436
• LogD (pH = 7.4): -0.5200653
• Log P: -0.5181646
• 摩尔折射率: 100.2563 cm^3
• 极化性: 40.287594 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.42
• LOG S: -1.62
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5