(4aS,7aR)-1-(2-methoxyethyl)-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 344348
• 分子式: C13H20N4O3S
• 平均质量: 312.3879
• 单一同位素质量: 312.12561152
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C13H20N4O3S/c1-20-8-7-16-5-6-17(13-14-3-2-4-15-13)12-10-21(18,19)9-11(12)16/h2-4,11-12H,5-10H2,1H3/t11-,12+/m0/s1
• InChIKey: UFHOOIUMTQOKDO-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-methoxyethyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-methoxyethyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-methoxyethyl)-4-pyrimidin-2-yloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.65549874
• LogD (pH = 7.4): -0.58438563
• Log P: -0.58339965
• 摩尔折射率: 79.1327 cm^3
• 极化性: 31.25609 Å^3
• 极化表面积: 75.63 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: 0.06
• LOG S: -0.52
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4