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

• ChemBase编号: 507415
• 分子式: C20H22N2O4S
• 平均质量: 386.46468
• 单一同位素质量: 386.13002819
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(c4ccc(cc4)O)ccc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C20H22N2O4S/c1-21-9-10-22(19-13-27(25,26)12-18(19)21)20(24)16-4-2-3-15(11-16)14-5-7-17(23)8-6-14/h2-8,11,18-19,23H,9-10,12-13H2,1H3/t18-,19+/m1/s1
• InChIKey: MFRDKVOVAQGEHC-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[3-(4-hydroxyphenyl)benzoyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[3-(4-hydroxyphenyl)benzoyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3'-{[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-4-biphenylol

理论计算性质

JChem

• Acid pKa: 9.861705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1574103
• LogD (pH = 7.4): 1.2392479
• Log P: 1.2419088
• 摩尔折射率: 103.0392 cm^3
• 极化性: 41.836044 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.03
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2