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

• ChemBase编号: 753725
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3n(ccn3)CC)CCN2CC(=O)N(C)C)C1
• Canonical SMILES: CCn1ccnc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)N(C)C
• InChI: InChI=1S/C16H27N5O3S/c1-4-19-6-5-17-15(19)9-20-7-8-21(10-16(22)18(2)3)14-12-25(23,24)11-13(14)20/h5-6,13-14H,4,7-12H2,1-3H3/t13-,14+/m0/s1
• InChIKey: BVMDSODKTGEIJK-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-[(1-ethyl-1H-imidazol-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-[(1-ethylimidazol-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-[(1-ethyl-1H-imidazol-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): -2.410564
• LogD (pH = 7.4): -1.8228443
• Log P: -1.8047736
• 摩尔折射率: 95.2203 cm^3
• 极化性: 38.02947 Å^3
• 极化表面积: 78.75 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: -0.64
• LOG S: -2.66
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 5