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

• ChemBase编号: 827917
• 分子式: C18H24N2O5S
• 平均质量: 380.45856
• 单一同位素质量: 380.14059288
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3c(c(O)ccc3)C)CCN2C(=O)C(C)C)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1C)O)C(C)C
• InChI: InChI=1S/C18H24N2O5S/c1-11(2)17(22)19-7-8-20(15-10-26(24,25)9-14(15)19)18(23)13-5-4-6-16(21)12(13)3/h4-6,11,14-15,21H,7-10H2,1-3H3/t14-,15+/m1/s1
• InChIKey: WCRFQXZBIMDBBS-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.27601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5784484
• LogD (pH = 7.4): 0.5728162
• Log P: 0.5785213
• 摩尔折射率: 96.4168 cm^3
• 极化性: 37.95852 Å^3
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.77
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 2