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

• ChemBase编号: 434670
• 分子式: C16H25N5O4S
• 平均质量: 383.4658
• 单一同位素质量: 383.16272531
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3n(ncc3)CC)CCN([C@@H]2C1)CC(=O)N(C)C
• Canonical SMILES: CCn1nccc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)N(C)C
• InChI: InChI=1S/C16H25N5O4S/c1-4-21-12(5-6-17-21)16(23)20-8-7-19(9-15(22)18(2)3)13-10-26(24,25)11-14(13)20/h5-6,13-14H,4,7-11H2,1-3H3/t13-,14+/m1/s1
• InChIKey: NDTBSRVNXSOHNX-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-(1-ethyl-1H-pyrazole-5-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-(2-ethylpyrazole-3-carbonyl)-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-5-yl)carbonyl]-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): -2.2847412
• LogD (pH = 7.4): -2.278766
• Log P: -2.2786894
• 摩尔折射率: 107.1518 cm^3
• 极化性: 37.576397 Å^3
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -2.28
• LOG S: -1.36
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 4