3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one

• ChemBase编号: 846711
• 分子式: C12H17ClN2O3
• 平均质量: 272.72798
• 单一同位素质量: 272.09277009
• SMILES: N1(C(=O)CCc2cc(no2)Cl)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)CCc1onc(c1)Cl
• InChI: InChI=1S/C12H17ClN2O3/c1-8-6-15(7-12(8,2)17)11(16)4-3-9-5-10(13)14-18-9/h5,8,17H,3-4,6-7H2,1-2H3/t8-,12+/m1/s1
• InChIKey: UOZAOISZHIKFLN-PELKAZGASA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one
• 别名: (3R*,4R*)-1-[3-(3-chloroisoxazol-5-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): 0.6668331
• LogD (pH = 7.4): 0.6668332
• Log P: 0.6668333
• 摩尔折射率: 68.8353 cm^3
• 极化性: 26.05692 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: 0.31
• LOG S: -2.76
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3