(3R,4R)-4-ethyl-1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperidine-3,4-diol

• ChemBase编号: 369073
• 分子式: C14H22N2O4
• 平均质量: 282.33548
• 单一同位素质量: 282.15795719
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(O)CC)O)c(nc(o1)CC)C
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)N1CC[C@]([C@@H](C1)O)(O)CC
• InChI: InChI=1S/C14H22N2O4/c1-4-11-15-9(3)12(20-11)13(18)16-7-6-14(19,5-2)10(17)8-16/h10,17,19H,4-8H2,1-3H3/t10-,14-/m1/s1
• InChIKey: YTTWJLWEGVFLFH-QMTHXVAHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48103523
• LogD (pH = 7.4): -0.481035
• Log P: -0.48103452
• 摩尔折射率: 73.1594 cm^3
• 极化性: 28.01556 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: -1.08
• LOG S: -1.65
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3