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

• ChemBase编号: 492832
• 分子式: C16H22F2N2O2
• 平均质量: 312.3548864
• 单一同位素质量: 312.16493439
• SMILES: N1(Cc2c(c(F)ccc2)F)C(=O)CCC1CCNCCOC
• Canonical SMILES: COCCNCCC1CCC(=O)N1Cc1cccc(c1F)F
• InChI: InChI=1S/C16H22F2N2O2/c1-22-10-9-19-8-7-13-5-6-15(21)20(13)11-12-3-2-4-14(17)16(12)18/h2-4,13,19H,5-11H2,1H3
• InChIKey: GRKRFPYAVNWELK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8310966
• LogD (pH = 7.4): -0.8642712
• Log P: 1.3622917
• 摩尔折射率: 80.5035 cm^3
• 极化性: 30.82626 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -1.62
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7