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

• ChemBase编号: 850261
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(n[nH]c3)C3CCCCC3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C17H26N4O3S/c1-20-7-8-21(15-11-25(23,24)10-14(15)20)17(22)13-9-18-19-16(13)12-5-3-2-4-6-12/h9,12,14-15H,2-8,10-11H2,1H3,(H,18,19)/t14-,15+/m1/s1
• InChIKey: FWZHGQDHVNJLLV-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.158964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37760076
• LogD (pH = 7.4): 0.44627932
• Log P: 0.44730514
• 摩尔折射率: 95.4032 cm^3
• 极化性: 37.408646 Å^3
• 极化表面积: 86.37 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: 1
• Log P: 0.75
• LOG S: -2.51
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2