(2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 659673
• 分子式: C14H16ClF3N2O2
• 平均质量: 336.7372496
• 单一同位素质量: 336.0852401
• SMILES: C(=O)(N1[C@H](COC)CCC1)Nc1c(C(F)(F)F)cc(cc1)Cl
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1ccc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C14H16ClF3N2O2/c1-22-8-10-3-2-6-20(10)13(21)19-12-5-4-9(15)7-11(12)14(16,17)18/h4-5,7,10H,2-3,6,8H2,1H3,(H,19,21)/t10-/m0/s1
• InChIKey: JOBQEKKLNIDRFM-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide
• 别名: (2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.111763
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2252448
• LogD (pH = 7.4): 3.225237
• Log P: 3.225245
• 摩尔折射率: 78.4243 cm^3
• 极化性: 28.66873 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: 3.24
• LOG S: -4.42
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4