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

• ChemBase编号: 711596
• 分子式: C15H23N5O2S
• 平均质量: 337.44042
• 单一同位素质量: 337.157246
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4CCCCC4)ncc3)CCN[C@H]2C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2)c1ccnc(n1)N1CCCCC1
• InChI: InChI=1S/C15H23N5O2S/c21-23(22)10-12-13(11-23)20(9-6-16-12)14-4-5-17-15(18-14)19-7-2-1-3-8-19/h4-5,12-13,16H,1-3,6-11H2/t12-,13+/m0/s1
• InChIKey: IVWXWNMIZHIPAO-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.31
• 极化表面积: 78.43 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7521218
• LogD (pH = 7.4): 0.4006467
• Log P: 0.63339543
• 摩尔折射率: 89.6786 cm^3
• 极化性: 34.627422 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2