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

• ChemBase编号: 642521
• 分子式: C17H22N2O6S
• 平均质量: 382.43138
• 单一同位素质量: 382.11985743
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(c(cc3)C)O)CCN([C@@H]2C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C17H22N2O6S/c1-11-3-4-12(7-15(11)20)17(22)19-6-5-18(16(21)8-25-2)13-9-26(23,24)10-14(13)19/h3-4,7,13-14,20H,5-6,8-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: FCQROPJMUSVBEB-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-hydroxy-4-methylbenzoyl)-4-(2-methoxyacetyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-hydroxy-4-methylbenzoyl)-4-(2-methoxyacetyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-4-(methoxyacetyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.196427
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8392093
• LogD (pH = 7.4): -0.8459652
• Log P: -0.83912235
• 摩尔折射率: 93.6688 cm^3
• 极化性: 36.869682 Å^3
• 极化表面积: 104.22 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: 6
• 质子供体: 1
• Log P: -0.96
• LOG S: -1.9
• 极化表面积: 104.22 Å^2
• 可自由旋转的化学键: 3