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

• ChemBase编号: 715155
• 分子式: C20H29F3N2O2
• 平均质量: 386.4516696
• 单一同位素质量: 386.21811284
• SMILES: N1(C(=O)CCC1CCNCc1cc(C(F)(F)F)ccc1)CCCOC(C)C
• Canonical SMILES: CC(OCCCN1C(CCNCc2cccc(c2)C(F)(F)F)CCC1=O)C
• InChI: InChI=1S/C20H29F3N2O2/c1-15(2)27-12-4-11-25-18(7-8-19(25)26)9-10-24-14-16-5-3-6-17(13-16)20(21,22)23/h3,5-6,13,15,18,24H,4,7-12,14H2,1-2H3
• InChIKey: WSWLTIBGFZTCQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.38653284
• LogD (pH = 7.4): 0.6994989
• Log P: 2.788079
• 摩尔折射率: 100.0772 cm^3
• 极化性: 37.97588 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -3.99
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9