1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethan-1-one

• ChemBase编号: 831836
• 分子式: C17H21F2NO2
• 平均质量: 309.3509464
• 单一同位素质量: 309.15403536
• SMILES: N1(C(=O)Cc2c(F)cccc2F)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)Cc1c(F)cccc1F
• InChI: InChI=1S/C17H21F2NO2/c1-11-9-20(10-17(11,22)12-4-2-5-12)16(21)8-13-14(18)6-3-7-15(13)19/h3,6-7,11-12,22H,2,4-5,8-10H2,1H3/t11-,17+/m1/s1
• InChIKey: NQIJZZRICXPKPR-DIFFPNOSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone
• 别名: (3R*,4R*)-3-cyclobutyl-1-[(2,6-difluorophenyl)acetyl]-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934457
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4231455
• LogD (pH = 7.4): 2.4231455
• Log P: 2.4231455
• 摩尔折射率: 79.1219 cm^3
• 极化性: 30.347439 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: 2.41
• LOG S: -3.51
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3