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

• ChemBase编号: 443259
• 分子式: C21H24F2N2O
• 平均质量: 358.4248664
• 单一同位素质量: 358.18566984
• SMILES: N1(C(=O)CCC1CCNCc1c(F)cccc1)Cc1cc(c(cc1)C)F
• Canonical SMILES: O=C1CCC(N1Cc1ccc(c(c1)F)C)CCNCc1ccccc1F
• InChI: InChI=1S/C21H24F2N2O/c1-15-6-7-16(12-20(15)23)14-25-18(8-9-21(25)26)10-11-24-13-17-4-2-3-5-19(17)22/h2-7,12,18,24H,8-11,13-14H2,1H3
• InChIKey: MODHTYSCYJMWKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluoro-4-methylphenyl)methyl]-5-(2-{[(2-fluorophenyl)methyl]amino}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-[(3-fluoro-4-methylphenyl)methyl]-5-(2-{[(2-fluorophenyl)methyl]amino}ethyl)pyrrolidin-2-one
• 别名: 5-{2-[(2-fluorobenzyl)amino]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): 0.60908985
• LogD (pH = 7.4): 2.0805597
• Log P: 3.6471617
• 摩尔折射率: 99.1138 cm^3
• 极化性: 37.733772 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: 3.86
• LOG S: -3.81
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7