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

• ChemBase编号: 653922
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(c(cc3)O)OC)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: COc1cc(ccc1O)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(C)C
• InChI: InChI=1S/C18H26N2O5S/c1-12(2)9-19-6-7-20(15-11-26(23,24)10-14(15)19)18(22)13-4-5-16(21)17(8-13)25-3/h4-5,8,12,14-15,21H,6-7,9-11H2,1-3H3/t14-,15+/m1/s1
• InChIKey: CBQMGTDXACGLTA-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.94086
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.28075814
• LogD (pH = 7.4): 0.66087675
• Log P: 0.68131536
• 摩尔折射率: 98.1104 cm^3
• 极化性: 39.00057 Å^3
• 极化表面积: 87.15 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: 6
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.94
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4