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

• ChemBase编号: 591408
• 分子式: C13H18N4O3
• 平均质量: 278.30702
• 单一同位素质量: 278.13789046
• SMILES: c1(c2c(onc2C)ncn1)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C13H18N4O3/c1-3-13(19)4-5-17(6-9(13)18)11-10-8(2)16-20-12(10)15-7-14-11/h7,9,18-19H,3-6H2,1-2H3/t9-,13-/m1/s1
• InChIKey: QYXURUPXTXQCTO-NOZJJQNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.383303
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.06176517
• LogD (pH = 7.4): 0.06531047
• Log P: 0.06535632
• 摩尔折射率: 73.7618 cm^3
• 极化性: 27.755465 Å^3
• 极化表面积: 95.51 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: 2
• Log P: -0.25
• LOG S: -1.02
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 2