(4aR,7aS)-1-cyclobutanecarbonyl-4-(3-hydroxybenzoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 463596
• 分子式: C18H22N2O5S
• 平均质量: 378.44268
• 单一同位素质量: 378.12494281
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3cc(O)ccc3)CCN2C(=O)C2CCC2)C1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1
• InChI: InChI=1S/C18H22N2O5S/c21-14-6-2-5-13(9-14)18(23)20-8-7-19(17(22)12-3-1-4-12)15-10-26(24,25)11-16(15)20/h2,5-6,9,12,15-16,21H,1,3-4,7-8,10-11H2/t15-,16+/m1/s1
• InChIKey: BLELESRKODZPCM-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.816784
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.045733884
• LogD (pH = 7.4): 0.029726863
• Log P: 0.045942668
• 摩尔折射率: 94.1744 cm^3
• 极化性: 37.317764 Å^3
• 极化表面积: 94.99 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: -0.33
• LOG S: -2.41
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 2