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

• ChemBase编号: 696553
• 分子式: C16H24N2O5S
• 平均质量: 356.43716
• 单一同位素质量: 356.14059288
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3oc(cc3)CO)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(C)C
• InChI: InChI=1S/C16H24N2O5S/c1-11(2)7-17-5-6-18(14-10-24(21,22)9-13(14)17)16(20)15-4-3-12(8-19)23-15/h3-4,11,13-14,19H,5-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: SGIOJMALSDXQKE-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[5-(hydroxymethyl)furan-2-carbonyl]-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[5-(hydroxymethyl)furan-2-carbonyl]-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (5-{[(4aS*,7aR*)-4-isobutyl-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): -0.8987503
• LogD (pH = 7.4): -0.6488794
• Log P: -0.6445501
• 摩尔折射率: 88.7506 cm^3
• 极化性: 35.2525 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: -0.1
• LOG S: -3.02
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 4