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

• ChemBase编号: 628437
• 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)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CC[C@]([C@@H](C1)O)(O)CC
• InChI: InChI=1S/C14H22N2O4/c1-3-5-10-8-11(15-20-10)13(18)16-7-6-14(19,4-2)12(17)9-16/h8,12,17,19H,3-7,9H2,1-2H3/t12-,14-/m1/s1
• InChIKey: FVWMWNZSYUPVJA-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.38149
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6191503
• LogD (pH = 7.4): 0.61914986
• Log P: 0.61915034
• 摩尔折射率: 74.2581 cm^3
• 极化性: 28.091291 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: -0.27
• LOG S: -2.34
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4