(4aR,7aS)-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 521474
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3c(OCC(=C)C)cccc3)CCN[C@H]2C1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C17H22N2O4S/c1-12(2)9-23-16-6-4-3-5-13(16)17(20)19-8-7-18-14-10-24(21,22)11-15(14)19/h3-6,14-15,18H,1,7-11H2,2H3/t14-,15+/m0/s1
• InChIKey: SGPAOZPIKUOTBK-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39244458
• LogD (pH = 7.4): 0.30917084
• Log P: 0.33214065
• 摩尔折射率: 90.5353 cm^3
• 极化性: 36.283615 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.5
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4