(3R,4R)-4-ethyl-1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidine-3,4-diol

• ChemBase编号: 370756
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: c12c(N3C[C@H]([C@@](CC3)(O)CC)O)ncnc2oc(n1)CC
• Canonical SMILES: CCc1nc2c(o1)ncnc2N1CC[C@]([C@@H](C1)O)(O)CC
• InChI: InChI=1S/C14H20N4O3/c1-3-10-17-11-12(15-8-16-13(11)21-10)18-6-5-14(20,4-2)9(19)7-18/h8-9,19-20H,3-7H2,1-2H3/t9-,14-/m1/s1
• InChIKey: MJWVQFBUTUGOCX-YMTOWFKASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.383259
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.72058564
• LogD (pH = 7.4): 0.72078013
• Log P: 0.72078305
• 摩尔折射率: 77.1333 cm^3
• 极化性: 29.583387 Å^3
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.01
• LOG S: -1.34
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 3