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

• ChemBase编号: 662487
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3occc3)CCN([C@@H]2C1)Cc1cnc(nc1)C
• Canonical SMILES: Cc1ncc(cn1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccco1
• InChI: InChI=1S/C17H20N4O4S/c1-12-18-7-13(8-19-12)9-20-4-5-21(17(22)16-3-2-6-25-16)15-11-26(23,24)10-14(15)20/h2-3,6-8,14-15H,4-5,9-11H2,1H3/t14-,15+/m1/s1
• InChIKey: RDTUYSJXIBCRIE-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(furan-2-carbonyl)-4-[(2-methylpyrimidin-5-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(furan-2-carbonyl)-4-[(2-methylpyrimidin-5-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-furoyl)-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): -0.76042765
• LogD (pH = 7.4): -0.7540593
• Log P: -0.75397754
• 摩尔折射率: 94.2143 cm^3
• 极化性: 36.837887 Å^3
• 极化表面积: 96.61 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: 7
• 质子供体: 0
• Log P: -0.98
• LOG S: -2.42
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 3