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

• ChemBase编号: 446725
• 分子式: C17H27N5O3S
• 平均质量: 381.49298
• 单一同位素质量: 381.18346075
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4CCC(CC4)CCO)ncc3)CCN[C@H]2C1
• Canonical SMILES: OCCC1CCN(CC1)c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C17H27N5O3S/c23-10-4-13-2-7-21(8-3-13)17-19-5-1-16(20-17)22-9-6-18-14-11-26(24,25)12-15(14)22/h1,5,13-15,18,23H,2-4,6-12H2/t14-,15+/m0/s1
• InChIKey: CUUUKBMTSOWQJX-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.086569
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.4571283
• LogD (pH = 7.4): -0.30438223
• Log P: -0.07169541
• 摩尔折射率: 100.7569 cm^3
• 极化性: 38.948013 Å^3
• 极化表面积: 98.66 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: 2
• Log P: -0.21
• LOG S: -0.79
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 4