(4aR,7aS)-1-{[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 542124
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S1(=O)(=O)C[C@H]2N(Cc3c(c(c(cc3C)C)CO)C)CCN[C@H]2C1
• Canonical SMILES: OCc1c(C)cc(c(c1C)CN1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C17H26N2O3S/c1-11-6-12(2)15(8-20)13(3)14(11)7-19-5-4-18-16-9-23(21,22)10-17(16)19/h6,16-18,20H,4-5,7-10H2,1-3H3/t16-,17+/m0/s1
• InChIKey: FZNYHKZQQNKWOG-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066447
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1485412
• LogD (pH = 7.4): 0.5172324
• Log P: 0.93151957
• 摩尔折射率: 92.2378 cm^3
• 极化性: 36.737293 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 0.78
• LOG S: -1.32
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3