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

• ChemBase编号: 452300
• 分子式: C15H23N5O3S
• 平均质量: 353.43982
• 单一同位素质量: 353.15216062
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4CCC(CC4)O)ncc3)CCN[C@H]2C1
• Canonical SMILES: OC1CCN(CC1)c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C15H23N5O3S/c21-11-2-6-19(7-3-11)15-17-4-1-14(18-15)20-8-5-16-12-9-24(22,23)10-13(12)20/h1,4,11-13,16,21H,2-3,5-10H2/t12-,13+/m0/s1
• InChIKey: UFYPWMKPTYHNMY-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 1-{4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]pyrimidin-2-yl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177564
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.2836375
• LogD (pH = 7.4): -1.1310815
• Log P: -0.8989111
• 摩尔折射率: 91.2609 cm^3
• 极化性: 35.28686 Å^3
• 极化表面积: 98.66 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: 2
• Log P: -0.68
• LOG S: -0.19
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 2