(3R,4R)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylpiperidine-3,4-diol

• ChemBase编号: 851932
• 分子式: C13H21N3O4
• 平均质量: 283.32354
• 单一同位素质量: 283.15320617
• SMILES: c1(nc(cc(n1)OC)OC)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)c1nc(OC)cc(n1)OC
• InChI: InChI=1S/C13H21N3O4/c1-4-13(18)5-6-16(8-9(13)17)12-14-10(19-2)7-11(15-12)20-3/h7,9,17-18H,4-6,8H2,1-3H3/t9-,13-/m1/s1
• InChIKey: DLJOUOPZCRHQDZ-NOZJJQNGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylpiperidine-3,4-diol
• IUPAC传统名: (3R,4R)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylpiperidine-3,4-diol
• 别名: (3R*,4R*)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381649
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1159899
• LogD (pH = 7.4): 1.1406772
• Log P: 1.1410018
• 摩尔折射率: 74.6339 cm^3
• 极化性: 28.204468 Å^3
• 极化表面积: 87.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.41
• 极化表面积: 87.94 Å^2
• 可自由旋转的化学键: 4