5-{2-[(prop-2-en-1-yl)amino]ethyl}-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 853572
• 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)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: C=CCNCCC1CCC(=O)N1Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N2O/c1-2-9-21-10-8-15-6-7-16(23)22(15)12-13-4-3-5-14(11-13)17(18,19)20/h2-5,11,15,21H,1,6-10,12H2
• InChIKey: IIIYMOUCCITOAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(prop-2-en-1-yl)amino]ethyl}-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-[2-(prop-2-en-1-ylamino)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 5-[2-(allylamino)ethyl]-1-[3-(trifluoromethyl)benzyl]-2-pyrrolidinone

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.89
• 极化表面积: 32.34 Å^2

JChem

• 里宾斯基五规则: true
• 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: 31.507467 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8