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

• ChemBase编号: 668049
• 分子式: C16H22FNO2
• 平均质量: 279.3497832
• 单一同位素质量: 279.16345717
• SMILES: N1(C(=O)CCCc2ccc(F)cc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: Fc1ccc(cc1)CCCC(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C16H22FNO2/c1-12-10-18(11-16(12,2)20)15(19)5-3-4-13-6-8-14(17)9-7-13/h6-9,12,20H,3-5,10-11H2,1-2H3/t12-,16+/m1/s1
• InChIKey: PQABWOSXPDAGTK-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]butan-1-one
• IUPAC传统名: 4-(4-fluorophenyl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]butan-1-one
• 别名: (3R*,4R*)-1-[4-(4-fluorophenyl)butanoyl]-3,4-dimethyl-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): 2.3012426
• LogD (pH = 7.4): 2.3012428
• Log P: 2.301243
• 摩尔折射率: 76.3131 cm^3
• 极化性: 29.507687 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.2
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4