N-(3,5-difluorophenyl)-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 629662
• 分子式: C12H14F2N2O3
• 平均质量: 272.2479664
• 单一同位素质量: 272.09724876
• SMILES: C(=O)(N1CC(CC1)(O)CO)Nc1cc(cc(c1)F)F
• Canonical SMILES: OCC1(O)CCN(C1)C(=O)Nc1cc(F)cc(c1)F
• InChI: InChI=1S/C12H14F2N2O3/c13-8-3-9(14)5-10(4-8)15-11(18)16-2-1-12(19,6-16)7-17/h3-5,17,19H,1-2,6-7H2,(H,15,18)
• InChIKey: WHDXTGXZMSYWRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-difluorophenyl)-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(3,5-difluorophenyl)-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxamide
• 别名: N-(3,5-difluorophenyl)-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.421497
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.10193316
• LogD (pH = 7.4): 0.10192926
• Log P: 0.10193321
• 摩尔折射率: 64.8647 cm^3
• 极化性: 23.805443 Å^3
• 极化表面积: 72.8 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: 3
• 质子供体: 3
• Log P: -0.05
• LOG S: -2.45
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2