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

• ChemBase编号: 535033
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C)CCN([C@H]2C1)Cc1cn(nc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C
• InChI: InChI=1S/C19H24N4O3S/c1-14-3-5-17(6-4-14)23-11-16(9-20-23)10-21-7-8-22(15(2)24)19-13-27(25,26)12-18(19)21/h3-6,9,11,18-19H,7-8,10,12-13H2,1-2H3/t18-,19+/m0/s1
• InChIKey: PYZBTTYDWQRLLW-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-{[1-(4-methylphenyl)pyrazol-4-yl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-acetyl-4-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}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): 0.33161616
• LogD (pH = 7.4): 0.36731273
• Log P: 0.36778733
• 摩尔折射率: 103.2671 cm^3
• 极化性: 41.198822 Å^3
• 极化表面积: 75.51 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: 0.94
• LOG S: -2.83
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3