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

• ChemBase编号: 650527
• 分子式: C14H21N5O2S2
• 平均质量: 355.47884
• 单一同位素质量: 355.11366694
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4CCSCC4)ncc3)CCN[C@H]2C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2)c1ccnc(n1)N1CCSCC1
• InChI: InChI=1S/C14H21N5O2S2/c20-23(21)9-11-12(10-23)19(4-3-15-11)13-1-2-16-14(17-13)18-5-7-22-8-6-18/h1-2,11-12,15H,3-10H2/t11-,12+/m0/s1
• InChIKey: RQXZKGRTFPLIMS-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[2-(thiomorpholin-4-yl)pyrimidin-4-yl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[2-(thiomorpholin-4-yl)pyrimidin-4-yl]-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-thiomorpholin-4-ylpyrimidin-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): -2.2342992
• LogD (pH = 7.4): -0.08352205
• Log P: 0.14418808
• 摩尔折射率: 92.8967 cm^3
• 极化性: 35.86203 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: 0.1
• LOG S: -0.87
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2