(4aR,7aS)-1-acetyl-4-[(2-methylpyrimidin-5-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 516732
• 分子式: C14H20N4O3S
• 平均质量: 324.3986
• 单一同位素质量: 324.12561152
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C)CCN([C@H]2C1)Cc1cnc(nc1)C
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnc(nc1)C
• InChI: InChI=1S/C14H20N4O3S/c1-10-15-5-12(6-16-10)7-17-3-4-18(11(2)19)14-9-22(20,21)8-13(14)17/h5-6,13-14H,3-4,7-9H2,1-2H3/t13-,14+/m0/s1
• InChIKey: MOQXXMLTIIWSCE-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-[(2-methylpyrimidin-5-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-[(2-methylpyrimidin-5-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-acetyl-4-[(2-methyl-5-pyrimidinyl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5550736
• LogD (pH = 7.4): -1.5394065
• Log P: -1.539203
• 摩尔折射率: 81.1529 cm^3
• 极化性: 32.396957 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.69
• LOG S: -1.43
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 2