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

• ChemBase编号: 314766
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C3CCCC3)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)C1CCCC1
• InChI: InChI=1S/C16H22N4O3S/c21-15(12-4-1-2-5-12)19-8-9-20(16-17-6-3-7-18-16)14-11-24(22,23)10-13(14)19/h3,6-7,12-14H,1-2,4-5,8-11H2/t13-,14+/m0/s1
• InChIKey: XSJCMIXXONSQCT-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-cyclopentanecarbonyl-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-cyclopentanecarbonyl-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(cyclopentylcarbonyl)-4-pyrimidin-2-yloctahydrothieno[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): 0.3575865
• LogD (pH = 7.4): 0.3593808
• Log P: 0.35940376
• 摩尔折射率: 88.9616 cm^3
• 极化性: 35.04925 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: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.8
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 2