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

• ChemBase编号: 349209
• 分子式: C22H25F3N2O3
• 平均质量: 422.4407096
• 单一同位素质量: 422.18172733
• SMILES: N1(C(=O)CCC1CCNCc1cc(OC)ccc1)Cc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: COc1cccc(c1)CNCCC1CCC(=O)N1Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C22H25F3N2O3/c1-29-20-4-2-3-17(13-20)14-26-12-11-18-7-10-21(28)27(18)15-16-5-8-19(9-6-16)30-22(23,24)25/h2-6,8-9,13,18,26H,7,10-12,14-15H2,1H3
• InChIKey: UHZDQKPTTJLCGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94497424
• LogD (pH = 7.4): 2.0189352
• Log P: 4.1217766
• 摩尔折射率: 103.1733 cm^3
• 极化性: 40.892147 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.02
• LOG S: -3.7
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8