(2S)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 676628
• 分子式: C14H16F4N2O2
• 平均质量: 320.2826528
• 单一同位素质量: 320.11479064
• SMILES: C(=O)(N1[C@H](COC)CCC1)Nc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C14H16F4N2O2/c1-22-8-12-3-2-4-20(12)13(21)19-11-6-9(14(16,17)18)5-10(15)7-11/h5-7,12H,2-4,8H2,1H3,(H,19,21)/t12-/m0/s1
• InChIKey: KYFYOHGPKUHAHR-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide
• 别名: (2S)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.645017
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7639022
• LogD (pH = 7.4): 2.7638998
• Log P: 2.7639022
• 摩尔折射率: 73.8359 cm^3
• 极化性: 26.540836 Å^3
• 极化表面积: 41.57 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: 2.56
• LOG S: -3.72
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4