4,4,4-trifluoro-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]butan-1-one

• ChemBase编号: 759442
• 分子式: C10H16F3NO2
• 平均质量: 239.2347496
• 单一同位素质量: 239.11331342
• SMILES: N1(C(=O)CCC(F)(F)F)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)CCC(F)(F)F
• InChI: InChI=1S/C10H16F3NO2/c1-7-5-14(6-9(7,2)16)8(15)3-4-10(11,12)13/h7,16H,3-6H2,1-2H3/t7-,9+/m1/s1
• InChIKey: HPMJABXUPVVYDX-APPZFPTMSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]butan-1-one
• 别名: (3R*,4R*)-3,4-dimethyl-1-(4,4,4-trifluorobutanoyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.369442
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7703297
• LogD (pH = 7.4): 0.7703299
• Log P: 0.77032995
• 摩尔折射率: 52.184 cm^3
• 极化性: 19.738361 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: 0.81
• LOG S: -1.64
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3