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

• ChemBase编号: 691846
• 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(Cc3cn(nc3)CC)CCN2CC(=O)N(C)C)C1
• Canonical SMILES: CCn1ncc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)N(C)C
• InChI: InChI=1S/C16H27N5O3S/c1-4-21-9-13(7-17-21)8-19-5-6-20(10-16(22)18(2)3)15-12-25(23,24)11-14(15)19/h7,9,14-15H,4-6,8,10-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: WFCXEHFDNQMDCH-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-[(1-ethyl-1H-pyrazol-4-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-ethylpyrazol-4-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-pyrazol-4-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): -1.7094747
• LogD (pH = 7.4): -1.5576104
• Log P: -1.555286
• 摩尔折射率: 106.9452 cm^3
• 极化性: 38.02223 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: -1.44
• LOG S: -1.97
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 5