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

• ChemBase编号: 396914
• 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]2[C@@H](N(Cc3cc(O)ccc3)CCN2CC(C)C)C1
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)O)C
• InChI: InChI=1S/C17H26N2O3S/c1-13(2)9-18-6-7-19(10-14-4-3-5-15(20)8-14)17-12-23(21,22)11-16(17)18/h3-5,8,13,16-17,20H,6-7,9-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: TZPLVTVLQWCFIO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3-hydroxyphenyl)methyl]-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-hydroxyphenyl)methyl]-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]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.417326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.099225216
• LogD (pH = 7.4): 1.3664372
• Log P: 1.482391
• 摩尔折射率: 91.3181 cm^3
• 极化性: 36.95662 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: 1.02
• LOG S: -0.95
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4