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

• ChemBase编号: 340724
• 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(CC(=O)N(C)C)CCN2Cc2c(n(nc2)C)C)C1
• Canonical SMILES: O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnn(c1C)C
• InChI: InChI=1S/C16H27N5O3S/c1-12-13(7-17-19(12)4)8-20-5-6-21(9-16(22)18(2)3)15-11-25(23,24)10-14(15)20/h7,14-15H,5-6,8-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: CKARERRVADZOGZ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-[(1,5-dimethyl-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-[(1,5-dimethylpyrazol-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-[(1,5-dimethyl-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): -1.9315859
• LogD (pH = 7.4): -1.7161046
• Log P: -1.7125326
• 摩尔折射率: 107.3463 cm^3
• 极化性: 37.946392 Å^3
• 极化表面积: 78.75 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: -1.51
• LOG S: -1.91
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4