5-[2-(ethylamino)ethyl]-1-[(5-fluoro-2-methylphenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 415472
• 分子式: C16H23FN2O
• 平均质量: 278.3650232
• 单一同位素质量: 278.17944159
• SMILES: N1(C(=O)CCC1CCNCC)Cc1c(ccc(c1)F)C
• Canonical SMILES: CCNCCC1CCC(=O)N1Cc1cc(F)ccc1C
• InChI: InChI=1S/C16H23FN2O/c1-3-18-9-8-15-6-7-16(20)19(15)11-13-10-14(17)5-4-12(13)2/h4-5,10,15,18H,3,6-9,11H2,1-2H3
• InChIKey: JSRFMOGXNGZJMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(ethylamino)ethyl]-1-[(5-fluoro-2-methylphenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-[2-(ethylamino)ethyl]-1-[(5-fluoro-2-methylphenyl)methyl]pyrrolidin-2-one
• 别名: 5-[2-(ethylamino)ethyl]-1-(5-fluoro-2-methylbenzyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0943894
• LogD (pH = 7.4): -0.6274008
• Log P: 2.1367946
• 摩尔折射率: 79.0334 cm^3
• 极化性: 30.320953 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: 2.24
• LOG S: -1.89
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4