1-[2-(dimethylamino)ethyl]-5-oxo-N-{2-[2-(trifluoromethyl)phenyl]ethyl}pyrrolidine-3-carboxamide

• ChemBase编号: 655860
• 分子式: C18H24F3N3O2
• 平均质量: 371.3972696
• 单一同位素质量: 371.18206168
• SMILES: N1(C(=O)CC(C(=O)NCCc2c(C(F)(F)F)cccc2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCCc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C18H24F3N3O2/c1-23(2)9-10-24-12-14(11-16(24)25)17(26)22-8-7-13-5-3-4-6-15(13)18(19,20)21/h3-6,14H,7-12H2,1-2H3,(H,22,26)
• InChIKey: CQLYQVBYMVMAMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-5-oxo-N-{2-[2-(trifluoromethyl)phenyl]ethyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-5-oxo-N-{2-[2-(trifluoromethyl)phenyl]ethyl}pyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-5-oxo-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.222737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5055959
• LogD (pH = 7.4): 0.24971789
• Log P: 1.3490795
• 摩尔折射率: 93.3198 cm^3
• 极化性: 34.889336 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.82
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8