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

• ChemBase编号: 680632
• 分子式: C15H21F2N5O2S
• 平均质量: 373.4213464
• 单一同位素质量: 373.13840238
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4CCC(CC4)(F)F)ncc3)CCN[C@H]2C1
• Canonical SMILES: FC1(F)CCN(CC1)c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C15H21F2N5O2S/c16-15(17)2-6-21(7-3-15)14-19-4-1-13(20-14)22-8-5-18-11-9-25(23,24)10-12(11)22/h1,4,11-12,18H,2-3,5-10H2/t11-,12+/m0/s1
• InChIKey: LZMKUKVIBXDFNL-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5309604
• LogD (pH = 7.4): 0.62131935
• Log P: 0.85275334
• 摩尔折射率: 89.1392 cm^3
• 极化性: 34.21159 Å^3
• 极化表面积: 78.43 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: 1
• Log P: 0.21
• LOG S: -1.09
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2