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

• ChemBase编号: 721970
• 分子式: C19H26N2O5S
• 平均质量: 394.48514
• 单一同位素质量: 394.15624294
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)COC)CCN2C(=O)CCc2ccc(cc2)C)C1
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C19H26N2O5S/c1-14-3-5-15(6-4-14)7-8-18(22)20-9-10-21(19(23)11-26-2)17-13-27(24,25)12-16(17)20/h3-6,16-17H,7-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: BYUYZBYEGMHCCE-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyacetyl)-4-[3-(4-methylphenyl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyacetyl)-4-[3-(4-methylphenyl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(methoxyacetyl)-4-[3-(4-methylphenyl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 19.766462
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.110823184
• LogD (pH = 7.4): -0.110823005
• Log P: -0.110823005
• 摩尔折射率: 100.3403 cm^3
• 极化性: 40.080536 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.85
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5