1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-(2,3,4-trifluorophenyl)ethan-1-one

• ChemBase编号: 710457
• 分子式: C15H18F3NO2
• 平均质量: 301.3041296
• 单一同位素质量: 301.12896348
• SMILES: N1(C(=O)Cc2c(c(c(cc2)F)F)F)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: O=C(N1C[C@](C(C1)(C)C)(C)O)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C15H18F3NO2/c1-14(2)7-19(8-15(14,3)21)11(20)6-9-4-5-10(16)13(18)12(9)17/h4-5,21H,6-8H2,1-3H3/t15-/m0/s1
• InChIKey: WPHRHAUCOYNCDU-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-(2,3,4-trifluorophenyl)ethan-1-one
• IUPAC传统名: 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-(2,3,4-trifluorophenyl)ethanone
• 别名: (3R)-3,4,4-trimethyl-1-[(2,3,4-trifluorophenyl)acetyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.158046
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.189861
• LogD (pH = 7.4): 2.189861
• Log P: 2.189861
• 摩尔折射率: 71.8868 cm^3
• 极化性: 27.188917 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.01
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2