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

• ChemBase编号: 540681
• 分子式: C17H20N2O6S
• 平均质量: 380.4155
• 单一同位素质量: 380.10420737
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C(=O)c3ccccc3)CCN([C@@H]2C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C17H20N2O6S/c1-25-9-15(20)18-7-8-19(14-11-26(23,24)10-13(14)18)17(22)16(21)12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13-,14+/m1/s1
• InChIKey: FSMKCVUMKCHQNE-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.766459
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1893197
• LogD (pH = 7.4): -1.1893197
• Log P: -1.1893197
• 摩尔折射率: 91.5882 cm^3
• 极化性: 36.59988 Å^3
• 极化表面积: 101.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.14
• LOG S: -2.31
• 极化表面积: 101.06 Å^2
• 可自由旋转的化学键: 4