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

• ChemBase编号: 532180
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ccc(cc3)O)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1)O)C
• InChI: InChI=1S/C17H24N2O4S/c1-12(2)9-18-7-8-19(16-11-24(22,23)10-15(16)18)17(21)13-3-5-14(20)6-4-13/h3-6,12,15-16,20H,7-11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: VRQBGHBVCDVROW-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.456993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4227871
• LogD (pH = 7.4): 0.7939874
• Log P: 0.83898664
• 摩尔折射率: 91.6472 cm^3
• 极化性: 36.457687 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.83
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3