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

• ChemBase编号: 518387
• 分子式: C16H20F2N2O
• 平均质量: 294.3396064
• 单一同位素质量: 294.15436971
• SMILES: N1(Cc2c(c(F)ccc2)F)C(=O)CCC1CCNCC=C
• Canonical SMILES: C=CCNCCC1CCC(=O)N1Cc1cccc(c1F)F
• InChI: InChI=1S/C16H20F2N2O/c1-2-9-19-10-8-13-6-7-15(21)20(13)11-12-4-3-5-14(17)16(12)18/h2-5,13,19H,1,6-11H2
• InChIKey: PXWVJWNNXRNRBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0518683
• LogD (pH = 7.4): -0.077610224
• Log P: 2.140517
• 摩尔折射率: 78.6227 cm^3
• 极化性: 29.845657 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: 2.1
• LOG S: -2.07
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7