(3R,4R)-1-(dimethyl-1,2-oxazole-4-carbonyl)-4-ethylpiperidine-3,4-diol

• ChemBase编号: 625494
• 分子式: C13H20N2O4
• 平均质量: 268.3089
• 单一同位素质量: 268.14230713
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(O)CC)O)c(onc1C)C
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C13H20N2O4/c1-4-13(18)5-6-15(7-10(13)16)12(17)11-8(2)14-19-9(11)3/h10,16,18H,4-7H2,1-3H3/t10-,13-/m1/s1
• InChIKey: UNWBCEWYGDIJBS-ZWNOBZJWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(dimethyl-1,2-oxazole-4-carbonyl)-4-ethylpiperidine-3,4-diol
• IUPAC传统名: (3R,4R)-1-(dimethyl-1,2-oxazole-4-carbonyl)-4-ethylpiperidine-3,4-diol
• 别名: (3R*,4R*)-1-[(3,5-dimethylisoxazol-4-yl)carbonyl]-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.60243016
• LogD (pH = 7.4): -0.60242146
• Log P: -0.60242087
• 摩尔折射率: 70.0966 cm^3
• 极化性: 26.187958 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: -0.87
• LOG S: -1.72
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 2