(4aR,7aS)-1-cyclobutanecarbonyl-4-[(2-ethoxyphenyl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 497156
• 分子式: C20H28N2O4S
• 平均质量: 392.51232
• 单一同位素质量: 392.17697839
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1
• InChI: InChI=1S/C20H28N2O4S/c1-2-26-19-9-4-3-6-16(19)12-21-10-11-22(20(23)15-7-5-8-15)18-14-27(24,25)13-17(18)21/h3-4,6,9,15,17-18H,2,5,7-8,10-14H2,1H3/t17-,18+/m0/s1
• InChIKey: CDVOBUZAXCCUOC-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-[(2-ethoxyphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-[(2-ethoxyphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(2-ethoxybenzyl)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): 1.1459985
• LogD (pH = 7.4): 1.1914378
• Log P: 1.192049
• 摩尔折射率: 103.0762 cm^3
• 极化性: 41.52469 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.73
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5