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

• ChemBase编号: 377976
• 分子式: C17H20N2O5S
• 平均质量: 364.4161
• 单一同位素质量: 364.10929275
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C(=O)c3ccccc3)CCN([C@@H]2C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C17H20N2O5S/c1-2-15(20)18-8-9-19(14-11-25(23,24)10-13(14)18)17(22)16(21)12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3/t13-,14+/m1/s1
• InChIKey: GMYAAVMDXTWYNA-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-oxo-2-phenylacetyl)-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-oxo-2-phenylacetyl)-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aS*,7aR*)-6,6-dioxido-4-propionylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxo-1-phenylethanone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.31466246
• LogD (pH = 7.4): -0.3146623
• Log P: -0.3146623
• 摩尔折射率: 89.7617 cm^3
• 极化性: 35.860203 Å^3
• 极化表面积: 91.83 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: 5
• 质子供体: 0
• Log P: -0.45
• LOG S: -2.78
• 极化表面积: 91.83 Å^2
• 可自由旋转的化学键: 3