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

• ChemBase编号: 388328
• 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)c3cc(O)ccc3)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1)O)C
• InChI: InChI=1S/C17H24N2O4S/c1-12(2)9-18-6-7-19(16-11-24(22,23)10-15(16)18)17(21)13-4-3-5-14(20)8-13/h3-5,8,12,15-16,20H,6-7,9-11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: KALQFQAOLGNKLV-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 36.458298 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
• Acid pKa: 8.81711
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43606964
• LogD (pH = 7.4): 0.8145056
• Log P: 0.83898664
• 摩尔折射率: 91.6472 cm^3

Provided by Chembridge

• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.85