1-[(3-fluoro-4-methylphenyl)methyl]-5-{2-[(prop-2-en-1-yl)amino]ethyl}pyrrolidin-2-one

• ChemBase编号: 373736
• 分子式: C17H23FN2O
• 平均质量: 290.3757232
• 单一同位素质量: 290.17944159
• SMILES: N1(C(=O)CCC1CCNCC=C)Cc1cc(c(cc1)C)F
• Canonical SMILES: C=CCNCCC1CCC(=O)N1Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C17H23FN2O/c1-3-9-19-10-8-15-6-7-17(21)20(15)12-14-5-4-13(2)16(18)11-14/h3-5,11,15,19H,1,6-10,12H2,2H3
• InChIKey: HGVRPUMLRGTNJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluoro-4-methylphenyl)methyl]-5-{2-[(prop-2-en-1-yl)amino]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-[(3-fluoro-4-methylphenyl)methyl]-5-[2-(prop-2-en-1-ylamino)ethyl]pyrrolidin-2-one
• 别名: 5-[2-(allylamino)ethyl]-1-(3-fluoro-4-methylbenzyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.6811488
• LogD (pH = 7.4): 0.2931092
• Log P: 2.5112364
• 摩尔折射率: 83.4475 cm^3
• 极化性: 31.919886 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.53
• LOG S: -2.3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7