2-(2,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 732044
• 分子式: C16H21F2NO2
• 平均质量: 297.3402464
• 单一同位素质量: 297.15403536
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)F)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: Fc1ccc(c(c1)F)CC(=O)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C16H21F2NO2/c1-10(2)16(21)9-19(8-11(16)3)15(20)6-12-4-5-13(17)7-14(12)18/h4-5,7,10-11,21H,6,8-9H2,1-3H3/t11-,16-/m1/s1
• InChIKey: YAUGTVSIXQDNKI-BDJLRTHQSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[(2,4-difluorophenyl)acetyl]-3-isopropyl-4-methylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.951913
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4423027
• LogD (pH = 7.4): 2.4423027
• Log P: 2.4423027
• 摩尔折射率: 76.3231 cm^3
• 极化性: 29.231276 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: 2.36
• LOG S: -3.38
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3