(3R,4R)-4-ethyl-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)piperidine-3,4-diol

• ChemBase编号: 717394
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: c1(N2C[C@H]([C@@](CC2)(O)CC)O)c(c(nc(n1)C)C)CC
• Canonical SMILES: CCc1c(C)nc(nc1N1CC[C@]([C@@H](C1)O)(O)CC)C
• InChI: InChI=1S/C15H25N3O2/c1-5-12-10(3)16-11(4)17-14(12)18-8-7-15(20,6-2)13(19)9-18/h13,19-20H,5-9H2,1-4H3/t13-,15-/m1/s1
• InChIKey: YVENIMOCXXLMEH-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.383314
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5729089
• LogD (pH = 7.4): 1.7068937
• Log P: 1.7894863
• 摩尔折射率: 80.3061 cm^3
• 极化性: 30.218979 Å^3
• 极化表面积: 69.48 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: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.62
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3