1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 823089
• 分子式: C15H18F3NO2
• 平均质量: 301.3041296
• 单一同位素质量: 301.12896348
• SMILES: N1(C(=O)Cc2ccc(C(F)(F)F)cc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H18F3NO2/c1-10-8-19(9-14(10,2)21)13(20)7-11-3-5-12(6-4-11)15(16,17)18/h3-6,10,21H,7-9H2,1-2H3/t10-,14+/m1/s1
• InChIKey: QHGXVWHWOATZEP-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
• 别名: (3R*,4R*)-3,4-dimethyl-1-{[4-(trifluoromethyl)phenyl]acetyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.369426
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.147252
• LogD (pH = 7.4): 2.147252
• Log P: 2.147252
• 摩尔折射率: 72.8684 cm^3
• 极化性: 27.278706 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.03
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3