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

• ChemBase编号: 559784
• 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]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1cn(nc1)C(C)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnn(c1)C(C)C)N(C)C
• InChI: InChI=1S/C16H27N5O3S/c1-12(2)21-9-13(7-17-21)8-19-5-6-20(16(22)18(3)4)15-11-25(23,24)10-14(15)19/h7,9,12,14-15H,5-6,8,10-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: PQYOAZNEYQWRPZ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N,N-dimethyl-6,6-dioxo-4-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-4-[(1-isopropylpyrazol-4-yl)methyl]-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-4-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9388063
• LogD (pH = 7.4): -0.91669226
• Log P: -0.91640294
• 摩尔折射率: 106.4051 cm^3
• 极化性: 37.646145 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.13
• LOG S: -3.09
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 3