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

• ChemBase编号: 606278
• 分子式: C16H22N2O4S
• 平均质量: 338.42188
• 单一同位素质量: 338.13002819
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(O)ccc3)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1)O
• InChI: InChI=1S/C16H22N2O4S/c1-2-6-17-7-8-18(15-11-23(21,22)10-14(15)17)16(20)12-4-3-5-13(19)9-12/h3-5,9,14-15,19H,2,6-8,10-11H2,1H3/t14-,15+/m1/s1
• InChIKey: PJDDVTKVIDRPGA-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.816944
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2335562
• LogD (pH = 7.4): 0.45378208
• Log P: 0.4740138
• 摩尔折射率: 87.1756 cm^3
• 极化性: 34.62471 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: 0.42
• LOG S: -1.45
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3