5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 445743
• 分子式: C22H25F3N2O2
• 平均质量: 406.4413096
• 单一同位素质量: 406.18681271
• SMILES: N1(C(=O)CCC1CCNCc1cc(OC)ccc1)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1cccc(c1)CNCCC1CCC(=O)N1Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H25F3N2O2/c1-29-20-4-2-3-17(13-20)14-26-12-11-19-9-10-21(28)27(19)15-16-5-7-18(8-6-16)22(23,24)25/h2-8,13,19,26H,9-12,14-15H2,1H3
• InChIKey: ASWXNNSKIUANBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 5-{2-[(3-methoxybenzyl)amino]ethyl}-1-[4-(trifluoromethyl)benzyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39171112
• LogD (pH = 7.4): 1.4656721
• Log P: 3.5685136
• 摩尔折射率: 106.0767 cm^3
• 极化性: 40.151836 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.03
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7