(4aS,7aR)-1-(3-hydroxy-4-methylbenzoyl)-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 516086
• 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(c(cc3)C)O)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C17H24N2O4S/c1-3-6-18-7-8-19(15-11-24(22,23)10-14(15)18)17(21)13-5-4-12(2)16(20)9-13/h4-5,9,14-15,20H,3,6-8,10-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: LWOZSOKDDIEISF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-hydroxy-4-methylbenzoyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-hydroxy-4-methylbenzoyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-6,6-dioxido-4-propylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.1965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7395048
• LogD (pH = 7.4): 0.97640693
• Log P: 0.98743516
• 摩尔折射率: 92.2168 cm^3
• 极化性: 36.38441 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: 0.88
• LOG S: -1.94
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3