N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 541217
• 分子式: C16H20F4N2O
• 平均质量: 332.3364128
• 单一同位素质量: 332.15117615
• SMILES: C(c1cc(c(CNC(=O)C2CN(CC2)C(C)C)cc1)F)(F)(F)F
• Canonical SMILES: O=C(C1CCN(C1)C(C)C)NCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C16H20F4N2O/c1-10(2)22-6-5-12(9-22)15(23)21-8-11-3-4-13(7-14(11)17)16(18,19)20/h3-4,7,10,12H,5-6,8-9H2,1-2H3,(H,21,23)
• InChIKey: RGVWXDWDQRQTLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-isopropylpyrrolidine-3-carboxamide
• 别名: N-[2-fluoro-4-(trifluoromethyl)benzyl]-1-isopropylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.312155
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.5274837
• LogD (pH = 7.4): 0.5417287
• Log P: 2.9097588
• 摩尔折射率: 80.304 cm^3
• 极化性: 29.73022 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.58
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5