(4aS,7aR)-1-[5-(hydroxymethyl)furan-2-carbonyl]-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 433263
• 分子式: C13H18N2O5S
• 平均质量: 314.35742
• 单一同位素质量: 314.09364269
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3oc(cc3)CO)CCN([C@@H]2C1)C
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C13H18N2O5S/c1-14-4-5-15(11-8-21(18,19)7-10(11)14)13(17)12-3-2-9(6-16)20-12/h2-3,10-11,16H,4-8H2,1H3/t10-,11+/m1/s1
• InChIKey: ZWNLCFNQIDYGPX-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[5-(hydroxymethyl)furan-2-carbonyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[5-(hydroxymethyl)furan-2-carbonyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (5-{[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.640338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9349233
• LogD (pH = 7.4): -1.889465
• Log P: -1.8888532
• 摩尔折射率: 75.0064 cm^3
• 极化性: 29.77938 Å^3
• 极化表面积: 91.06 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: 6
• 质子供体: 1
• Log P: -1.51
• LOG S: -1.51
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 2