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

• ChemBase编号: 444459
• 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)C3CCC3)CCN([C@H]2C1)Cc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1
• InChI: InChI=1S/C17H24N2O5S/c20-9-14-5-4-13(24-14)8-18-6-7-19(17(21)12-2-1-3-12)16-11-25(22,23)10-15(16)18/h4-5,12,15-16,20H,1-3,6-11H2/t15-,16+/m0/s1
• InChIKey: IKUNAZADNWLWTD-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.726005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8265472
• LogD (pH = 7.4): -0.7946126
• Log P: -0.7941897
• 摩尔折射率: 90.9487 cm^3
• 极化性: 36.56588 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: -0.51
• LOG S: -2.76
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 4