1-[(2,3-difluorophenyl)methyl]-5-[2-(ethylamino)ethyl]pyrrolidin-2-one

• ChemBase编号: 493383
• 分子式: C15H20F2N2O
• 平均质量: 282.3289064
• 单一同位素质量: 282.15436971
• SMILES: N1(Cc2c(c(F)ccc2)F)C(=O)CCC1CCNCC
• Canonical SMILES: CCNCCC1CCC(=O)N1Cc1cccc(c1F)F
• InChI: InChI=1S/C15H20F2N2O/c1-2-18-9-8-12-6-7-14(20)19(12)10-11-4-3-5-13(16)15(11)17/h3-5,12,18H,2,6-10H2,1H3
• InChIKey: NYWDRZNFSIAMKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4651089
• LogD (pH = 7.4): -0.99812025
• Log P: 1.7660751
• 摩尔折射率: 74.2086 cm^3
• 极化性: 28.262358 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.86
• LOG S: -1.83
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4