1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one

• ChemBase编号: 838875
• 分子式: C13H20F3NO2
• 平均质量: 279.2986096
• 单一同位素质量: 279.14461355
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)C(=O)CCC(F)(F)F
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)CCC(F)(F)F
• InChI: InChI=1S/C13H20F3NO2/c1-9-7-17(11(18)5-6-13(14,15)16)8-12(9,19)10-3-2-4-10/h9-10,19H,2-8H2,1H3/t9-,12+/m1/s1
• InChIKey: DCCJRYUBQKAXMJ-SKDRFNHKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-(4,4,4-trifluorobutanoyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934473
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6386677
• LogD (pH = 7.4): 1.6386678
• Log P: 1.638668
• 摩尔折射率: 63.9784 cm^3
• 极化性: 24.442982 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: 1.74
• LOG S: -2.72
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4