(4aS,7aR)-1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 721656
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)COc3c(nc(cc3)C)CC)CCN([C@@H]2C1)C
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C17H25N3O4S/c1-4-13-16(6-5-12(2)18-13)24-9-17(21)20-8-7-19(3)14-10-25(22,23)11-15(14)20/h5-6,14-15H,4,7-11H2,1-3H3/t14-,15+/m1/s1
• InChIKey: DBCBJKXWHGRRLD-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-{[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl}-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 16.513988
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3978379
• LogD (pH = 7.4): -0.71204567
• Log P: -0.6934183
• 摩尔折射率: 92.8667 cm^3
• 极化性: 37.558075 Å^3
• 极化表面积: 79.81 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: 0.72
• LOG S: -2.49
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 4