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

• ChemBase编号: 672701
• 分子式: C14H16ClF2NO2
• 平均质量: 303.7321464
• 单一同位素质量: 303.08376288
• SMILES: N1(C(=O)Cc2c(c(ccc2F)Cl)F)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)Cc1c(F)ccc(c1F)Cl
• InChI: InChI=1S/C14H16ClF2NO2/c1-8-6-18(7-14(8,2)20)12(19)5-9-11(16)4-3-10(15)13(9)17/h3-4,8,20H,5-7H2,1-2H3/t8-,14+/m1/s1
• InChIKey: IJNMLCOQYHNCCX-CLAHSXSESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.369426
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.158852
• LogD (pH = 7.4): 2.158852
• Log P: 2.1588523
• 摩尔折射率: 72.1323 cm^3
• 极化性: 27.556995 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.24
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2