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

• ChemBase编号: 459079
• 分子式: C17H22N2O5S
• 平均质量: 366.43198
• 单一同位素质量: 366.12494281
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3cc(O)ccc3)CCN2C(=O)C(C)C)C1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C
• InChI: InChI=1S/C17H22N2O5S/c1-11(2)16(21)18-6-7-19(15-10-25(23,24)9-14(15)18)17(22)12-4-3-5-13(20)8-12/h3-5,8,11,14-15,20H,6-7,9-10H2,1-2H3/t14-,15+/m1/s1
• InChIKey: DMIBUGVCOSJSEK-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-hydroxybenzoyl)-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-hydroxybenzoyl)-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3-{[(4aS*,7aR*)-4-isobutyryl-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): 0.06489138
• LogD (pH = 7.4): 0.048884105
• Log P: 0.06509991
• 摩尔折射率: 91.3756 cm^3
• 极化性: 36.201473 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: -0.38
• LOG S: -2.28
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 2