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

• ChemBase编号: 442646
• 分子式: C18H22N2O5S
• 平均质量: 378.44268
• 单一同位素质量: 378.12494281
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C(=O)CCc3ccccc3)CCN([C@@H]2C1)C(=O)C
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C)C(=O)CCc1ccccc1
• InChI: InChI=1S/C18H22N2O5S/c1-13(21)19-9-10-20(16-12-26(24,25)11-15(16)19)18(23)17(22)8-7-14-5-3-2-4-6-14/h2-6,15-16H,7-12H2,1H3/t15-,16+/m1/s1
• InChIKey: XNYFKHQKNDFWBJ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-(2-oxo-4-phenylbutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-(2-oxo-4-phenylbutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 1-[(4aS*,7aR*)-4-acetyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-1-oxo-4-phenyl-2-butanone

理论计算性质

JChem

• Acid pKa: 19.426996
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.16090326
• LogD (pH = 7.4): -0.16090319
• Log P: -0.16090319
• 摩尔折射率: 94.1917 cm^3
• 极化性: 37.71366 Å^3
• 极化表面积: 91.83 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: -0.54
• LOG S: -2.81
• 极化表面积: 91.83 Å^2
• 可自由旋转的化学键: 4