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

• ChemBase编号: 368186
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: S1(=O)(=O)C[C@@H]2N(Cc3c(n4nccc4)cc(cc3C)C)CCN([C@@H]2C1)C
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C19H26N4O2S/c1-14-9-15(2)16(17(10-14)23-6-4-5-20-23)11-22-8-7-21(3)18-12-26(24,25)13-19(18)22/h4-6,9-10,18-19H,7-8,11-13H2,1-3H3/t18-,19+/m1/s1
• InChIKey: WTJXAIOSLKGLLK-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-4-methyloctahydrothieno[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): 0.5154936
• LogD (pH = 7.4): 1.5893539
• Log P: 1.6543144
• 摩尔折射率: 104.0371 cm^3
• 极化性: 41.430683 Å^3
• 极化表面积: 58.44 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: 1.17
• LOG S: -1.92
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3