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

• ChemBase编号: 629381
• 分子式: C17H20F3NO2
• 平均质量: 327.3414096
• 单一同位素质量: 327.14461355
• SMILES: N1(C(=O)Cc2c(C(F)(F)F)cccc2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H20F3NO2/c1-11-9-21(10-16(11,23)13-6-7-13)15(22)8-12-4-2-3-5-14(12)17(18,19)20/h2-5,11,13,23H,6-10H2,1H3/t11-,16+/m1/s1
• InChIKey: RMTKSKLQBKNVNN-BZNIZROVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.934425
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5710213
• LogD (pH = 7.4): 2.5710213
• Log P: 2.5710216
• 摩尔折射率: 80.0618 cm^3
• 极化性: 30.208956 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: 2.28
• LOG S: -3.53
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4