1-(2-phenylethyl)-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one

• ChemBase编号: 604371
• 分子式: C22H25F3N2O
• 平均质量: 390.4419096
• 单一同位素质量: 390.19189809
• SMILES: N1(C(=O)CCC1CCNCc1cc(C(F)(F)F)ccc1)CCc1ccccc1
• Canonical SMILES: O=C1CCC(N1CCc1ccccc1)CCNCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H25F3N2O/c23-22(24,25)19-8-4-7-18(15-19)16-26-13-11-20-9-10-21(28)27(20)14-12-17-5-2-1-3-6-17/h1-8,15,20,26H,9-14,16H2
• InChIKey: MOGHSWNMMMWAQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-(2-phenylethyl)-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• 别名: 1-(2-phenylethyl)-5-(2-{[3-(trifluoromethyl)benzyl]amino}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.84023434
• LogD (pH = 7.4): 1.9262661
• Log P: 4.014846
• 摩尔折射率: 104.3685 cm^3
• 极化性: 39.439907 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.32
• LOG S: -4.6
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8