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

• ChemBase编号: 403130
• 分子式: C21H25FN2O
• 平均质量: 340.4344032
• 单一同位素质量: 340.19509165
• SMILES: N1(C(=O)CCC1CCNCc1ccc(F)cc1)Cc1c(C)cccc1
• Canonical SMILES: Fc1ccc(cc1)CNCCC1CCC(=O)N1Cc1ccccc1C
• InChI: InChI=1S/C21H25FN2O/c1-16-4-2-3-5-18(16)15-24-20(10-11-21(24)25)12-13-23-14-17-6-8-19(22)9-7-17/h2-9,20,23H,10-15H2,1H3
• InChIKey: ZTTNLBSZRSIKOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[(4-fluorophenyl)methyl]amino}ethyl)-1-[(2-methylphenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[(4-fluorophenyl)methyl]amino}ethyl)-1-[(2-methylphenyl)methyl]pyrrolidin-2-one
• 别名: 5-{2-[(4-fluorobenzyl)amino]ethyl}-1-(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): 0.33319232
• LogD (pH = 7.4): 1.4369023
• Log P: 3.5044596
• 摩尔折射率: 98.8974 cm^3
• 极化性: 38.069595 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: 3.67
• LOG S: -3.36
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7