1-[2-(dimethylamino)ethyl]-N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 730546
• 分子式: C17H21F4N3O2
• 平均质量: 375.3611528
• 单一同位素质量: 375.15698981
• SMILES: c1(C(F)(F)F)c(c(CNC(=O)C2CN(C(=O)C2)CCN(C)C)ccc1)F
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1cccc(c1F)C(F)(F)F)C
• InChI: InChI=1S/C17H21F4N3O2/c1-23(2)6-7-24-10-12(8-14(24)25)16(26)22-9-11-4-3-5-13(15(11)18)17(19,20)21/h3-5,12H,6-10H2,1-2H3,(H,22,26)
• InChIKey: NCVGKJIEAVRNSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.326739
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.651555
• LogD (pH = 7.4): 0.10375837
• Log P: 1.2031202
• 摩尔折射率: 88.7812 cm^3
• 极化性: 32.88165 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.59
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7