3-amino-N-[3,5-difluoro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 734213
• 分子式: C12H12F5N3O
• 平均质量: 309.235196
• 单一同位素质量: 309.09005312
• SMILES: c1(C(F)(F)F)c(cc(NC(=O)N2CC(CC2)N)cc1F)F
• Canonical SMILES: NC1CCN(C1)C(=O)Nc1cc(F)c(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C12H12F5N3O/c13-8-3-7(4-9(14)10(8)12(15,16)17)19-11(21)20-2-1-6(18)5-20/h3-4,6H,1-2,5,18H2,(H,19,21)
• InChIKey: INNJSYRMHPOWMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-N-[3,5-difluoro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 3-amino-N-[3,5-difluoro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
• 别名: 3-amino-N-[3,5-difluoro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.442446
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.3355819
• LogD (pH = 7.4): -0.30418187
• Log P: 1.6392332
• 摩尔折射率: 66.314 cm^3
• 极化性: 23.579416 Å^3
• 极化表面积: 58.36 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: 2
• Log P: 2.01
• LOG S: -3.17
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2