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

• ChemBase编号: 317409
• 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(ocn1)c1ccccc1
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ncoc1c1ccccc1
• InChI: InChI=1S/C17H20N2O4/c1-2-17(22)8-9-19(10-13(17)20)16(21)14-15(23-11-18-14)12-6-4-3-5-7-12/h3-7,11,13,20,22H,2,8-10H2,1H3/t13-,17-/m1/s1
• InChIKey: XIKNKWCEJWUBIC-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-(5-phenyl-1,3-oxazole-4-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-(5-phenyl-1,3-oxazole-4-carbonyl)piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[(5-phenyl-1,3-oxazol-4-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): 0.5970704
• LogD (pH = 7.4): 0.59707
• Log P: 0.5970704
• 摩尔折射率: 84.2645 cm^3
• 极化性: 33.51664 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: -0.29
• LOG S: -2.57
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3