(2S)-N2-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 559104
• 分子式: C14H16F3N3O3
• 平均质量: 331.2903496
• 单一同位素质量: 331.11437605
• SMILES: N1(C(=O)N)[C@H](C(=O)NCc2c(OC(F)(F)F)cccc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)N)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C14H16F3N3O3/c15-14(16,17)23-11-6-2-1-4-9(11)8-19-12(21)10-5-3-7-20(10)13(18)22/h1-2,4,6,10H,3,5,7-8H2,(H2,18,22)(H,19,21)/t10-/m0/s1
• InChIKey: NKTCRHAALWAHMM-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N2-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: (2S)-N2-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidine-1,2-dicarboxamide
• 别名: (2S)-N~2~-[2-(trifluoromethoxy)benzyl]pyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.355143
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7515734
• LogD (pH = 7.4): 1.7515731
• Log P: 1.7515734
• 摩尔折射率: 70.7087 cm^3
• 极化性: 28.057993 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.02
• LOG S: -2.94
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5