4-[(3-methylbut-2-en-1-yl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 384245
• 分子式: C17H21F3N2O
• 平均质量: 326.3566496
• 单一同位素质量: 326.16059796
• SMILES: N1(C(=O)CC(C1)NCC=C(C)C)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CC(=CCNC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C17H21F3N2O/c1-12(2)7-8-21-14-9-16(23)22(11-14)10-13-5-3-4-6-15(13)17(18,19)20/h3-7,14,21H,8-11H2,1-2H3
• InChIKey: WPVZOTHWWDLSGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methylbut-2-en-1-yl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 4-[(3-methylbut-2-en-1-yl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 4-[(3-methyl-2-buten-1-yl)amino]-1-[2-(trifluoromethyl)benzyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.14113139
• LogD (pH = 7.4): 1.7776713
• Log P: 3.0143368
• 摩尔折射率: 84.4987 cm^3
• 极化性: 31.507479 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.15
• LOG S: -3.04
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5