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

• ChemBase编号: 743131
• 分子式: C16H20N2O5S
• 平均质量: 352.4054
• 单一同位素质量: 352.10929275
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(c(O)ccc3)C)CCN([C@@H]2C1)C(=O)C
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C16H20N2O5S/c1-10-12(4-3-5-15(10)20)16(21)18-7-6-17(11(2)19)13-8-24(22,23)9-14(13)18/h3-5,13-14,20H,6-9H2,1-2H3/t13-,14+/m1/s1
• InChIKey: XCSITHFRCABXIF-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-(3-hydroxy-2-methylbenzoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-(3-hydroxy-2-methylbenzoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3-{[(4aS*,7aR*)-4-acetyl-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): -0.66507334
• LogD (pH = 7.4): -0.670706
• Log P: -0.66500086
• 摩尔折射率: 87.2154 cm^3
• 极化性: 34.302837 Å^3
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.8
• LOG S: -1.82
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 1