(4aR,7aS)-1-methyl-4-(1-phenyl-1H-pyrazole-4-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 818219
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cn(nc3)c3ccccc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C17H20N4O3S/c1-19-7-8-20(16-12-25(23,24)11-15(16)19)17(22)13-9-18-21(10-13)14-5-3-2-4-6-14/h2-6,9-10,15-16H,7-8,11-12H2,1H3/t15-,16+/m1/s1
• InChIKey: DWOQEXFJEVHIHV-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-(1-phenyl-1H-pyrazole-4-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-(1-phenylpyrazole-4-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-methyl-4-[(1-phenyl-1H-pyrazol-4-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.08312678
• LogD (pH = 7.4): -0.01684668
• Log P: -0.015932728
• 摩尔折射率: 94.2838 cm^3
• 极化性: 37.397068 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.02
• LOG S: -3.15
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2