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

• ChemBase编号: 515294
• 分子式: C17H29N5O3S
• 平均质量: 383.50886
• 单一同位素质量: 383.19911081
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(CC(=O)N(C)C)CCN2Cc2cn(nc2)C(C)C)C1
• Canonical SMILES: O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C17H29N5O3S/c1-13(2)22-9-14(7-18-22)8-20-5-6-21(10-17(23)19(3)4)16-12-26(24,25)11-15(16)20/h7,9,13,15-16H,5-6,8,10-12H2,1-4H3/t15-,16+/m0/s1
• InChIKey: GCCDPPFOUFCROF-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-6,6-dioxo-4-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4aR,7aS)-4-[(1-isopropylpyrazol-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-isopropyl-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): -1.2864249
• LogD (pH = 7.4): -1.1409205
• Log P: -1.138711
• 摩尔折射率: 111.364 cm^3
• 极化性: 39.855366 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: -1.09
• LOG S: -2.38
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 5