5-{2-[(prop-2-en-1-yl)amino]ethyl}-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 587401
• 分子式: C17H21F3N2O
• 平均质量: 326.3566496
• 单一同位素质量: 326.16059796
• SMILES: N1(C(=O)CCC1CCNCC=C)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: C=CCNCCC1CCC(=O)N1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H21F3N2O/c1-2-10-21-11-9-14-7-8-16(23)22(14)12-13-5-3-4-6-15(13)17(18,19)20/h2-6,14,21H,1,7-12H2
• InChIKey: MAXAYSPJHNQPDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(prop-2-en-1-yl)amino]ethyl}-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-[2-(prop-2-en-1-ylamino)ethyl]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 5-[2-(allylamino)ethyl]-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): -0.4594237
• LogD (pH = 7.4): 0.5148344
• Log P: 2.7329617
• 摩尔折射率: 84.1636 cm^3
• 极化性: 31.507477 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.23
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7