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

• ChemBase编号: 857196
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(O)CC)O)c(onc1)c1ccccc1
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cnoc1c1ccccc1
• InChI: InChI=1S/C17H20N2O4/c1-2-17(22)8-9-19(11-14(17)20)16(21)13-10-18-23-15(13)12-6-4-3-5-7-12/h3-7,10,14,20,22H,2,8-9,11H2,1H3/t14-,17-/m1/s1
• InChIKey: RTVFFMPRHHNUIZ-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-(5-phenyl-1,2-oxazole-4-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-(5-phenyl-1,2-oxazole-4-carbonyl)piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[(5-phenylisoxazol-4-yl)carbonyl]piperidine-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): 0.6338738
• LogD (pH = 7.4): 0.63387364
• Log P: 0.6338741
• 摩尔折射率: 85.3691 cm^3
• 极化性: 33.516956 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: -0.18
• LOG S: -2.66
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3