4-[(2H-1,3-benzodioxol-4-ylmethyl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 836687
• 分子式: C20H19F3N2O3
• 平均质量: 392.3716696
• 单一同位素质量: 392.13477714
• SMILES: N1(C(=O)CC(C1)NCc1c2OCOc2ccc1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1C(F)(F)F)NCc1cccc2c1OCO2
• InChI: InChI=1S/C20H19F3N2O3/c21-20(22,23)16-6-2-1-4-14(16)10-25-11-15(8-18(25)26)24-9-13-5-3-7-17-19(13)28-12-27-17/h1-7,15,24H,8-12H2
• InChIKey: QWCYGMWGISNKOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2H-1,3-benzodioxol-4-ylmethyl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 4-[(2H-1,3-benzodioxol-4-ylmethyl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 4-[(1,3-benzodioxol-4-ylmethyl)amino]-1-[2-(trifluoromethyl)benzyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.66551644
• LogD (pH = 7.4): 2.389251
• Log P: 3.0007975
• 摩尔折射率: 95.76 cm^3
• 极化性: 36.518322 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.83
• LOG S: -2.93
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5