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

• ChemBase编号: 514616
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3oc(cc3)CO)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C
• InChI: InChI=1S/C17H24N2O5S/c1-12(2)5-6-18-7-8-19(15-11-25(22,23)10-14(15)18)17(21)16-4-3-13(9-20)24-16/h3-5,14-15,20H,6-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: WRUQQBVBULTCND-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[5-(hydroxymethyl)furan-2-carbonyl]-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[5-(hydroxymethyl)furan-2-carbonyl]-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (5-{[(4aS*,7aR*)-4-(3-methyl-2-buten-1-yl)-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): -0.57678944
• LogD (pH = 7.4): -0.5282625
• Log P: -0.52760714
• 摩尔折射率: 94.1246 cm^3
• 极化性: 36.832027 Å^3
• 极化表面积: 91.06 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: 6
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.24
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 4