(3R)-1-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]pyrrolidin-3-ol

• ChemBase编号: 446848
• 分子式: C12H16N6O2S
• 平均质量: 308.35944
• 单一同位素质量: 308.10554478
• SMILES: n1c2c(nc(c1N1C[C@@H](CC1)O)N1CCSCC1)non2
• Canonical SMILES: O[C@@H]1CCN(C1)c1nc2nonc2nc1N1CCSCC1
• InChI: InChI=1S/C12H16N6O2S/c19-8-1-2-18(7-8)12-11(17-3-5-21-6-4-17)13-9-10(14-12)16-20-15-9/h8,19H,1-7H2/t8-/m1/s1
• InChIKey: CMYSDWYUQBVNTK-MRVPVSSYSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]pyrrolidin-3-ol
• 别名: (3R)-1-[6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.829749
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.56219417
• LogD (pH = 7.4): 0.56219417
• Log P: 0.56219417
• 摩尔折射率: 84.6698 cm^3
• 极化性: 29.2344 Å^3
• 极化表面积: 91.41 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: 1
• Log P: 2.51
• LOG S: -3.09
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 2