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

• ChemBase编号: 849112
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: N1(C(=O)CCc2c(onc2C)C)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)CCc1c(C)noc1C
• InChI: InChI=1S/C14H22N2O3/c1-9-7-16(8-14(9,4)18)13(17)6-5-12-10(2)15-19-11(12)3/h9,18H,5-8H2,1-4H3/t9-,14+/m1/s1
• InChIKey: MGXFGNGHKMVLJQ-OTYXRUKQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.369442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4093952
• LogD (pH = 7.4): 0.40944853
• Log P: 0.40944925
• 摩尔折射率: 72.6789 cm^3
• 极化性: 27.547731 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -1.68
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3