3-(dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propan-1-one

• ChemBase编号: 610727
• 分子式: C15H24N2O4
• 平均质量: 296.36206
• 单一同位素质量: 296.17360726
• SMILES: c1(c(onc1C)C)CCC(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C15H24N2O4/c1-4-15(20)7-8-17(9-13(15)18)14(19)6-5-12-10(2)16-21-11(12)3/h13,18,20H,4-9H2,1-3H3/t13-,15-/m1/s1
• InChIKey: FJYWAUBBMMOFGW-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propan-1-one
• 别名: (3R*,4R*)-1-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17774086
• LogD (pH = 7.4): -0.17768797
• Log P: -0.17768684
• 摩尔折射率: 78.749 cm^3
• 极化性: 30.03906 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: 0.57
• LOG S: -1.85
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4