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

• ChemBase编号: 618393
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(c(cc3)O)C)CCN2Cc2ccccc2)C1
• Canonical SMILES: Oc1ccc(cc1C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O3S/c1-16-11-18(7-8-21(16)24)13-23-10-9-22(12-17-5-3-2-4-6-17)19-14-27(25,26)15-20(19)23/h2-8,11,19-20,24H,9-10,12-15H2,1H3/t19-,20+/m1/s1
• InChIKey: YBGUZTRNCFQLPC-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-benzyl-4-[(4-hydroxy-3-methylphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-benzyl-4-[(4-hydroxy-3-methylphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 4-{[(4aS*,7aR*)-4-benzyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.849763
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5684317
• LogD (pH = 7.4): 2.4372802
• Log P: 2.4759822
• 摩尔折射率: 107.2277 cm^3
• 极化性: 42.786854 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -1.86
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4