(4aS,7aR)-1-[2-(4-methylphenoxy)acetyl]-4-(2-methylpropanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 570965
• 分子式: C19H26N2O5S
• 平均质量: 394.48514
• 单一同位素质量: 394.15624294
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)C(=O)COc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C
• InChI: InChI=1S/C19H26N2O5S/c1-13(2)19(23)21-9-8-20(16-11-27(24,25)12-17(16)21)18(22)10-26-15-6-4-14(3)5-7-15/h4-7,13,16-17H,8-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: ZLTWUBZEWZWLGH-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(4-methylphenoxy)acetyl]-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(4-methylphenoxy)acetyl]-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyryl-4-[(4-methylphenoxy)acetyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 16.516754
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.54481536
• LogD (pH = 7.4): 0.5448157
• Log P: 0.5448158
• 摩尔折射率: 99.7275 cm^3
• 极化性: 40.065876 Å^3
• 极化表面积: 83.99 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: 0
• Log P: 1.07
• LOG S: -2.99
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4