3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-{2-[2-(trifluoromethyl)phenyl]ethyl}propanamide

• ChemBase编号: 858965
• 分子式: C24H25F3N2O4
• 平均质量: 462.4615096
• 单一同位素质量: 462.17664195
• SMILES: C(c1c(CCNC(=O)CCC2(NC(=O)CC2)Cc2cc3c(OCO3)cc2)cccc1)(F)(F)F
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc2c(c1)OCO2)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H25F3N2O4/c25-24(26,27)18-4-2-1-3-17(18)9-12-28-21(30)7-10-23(11-8-22(31)29-23)14-16-5-6-19-20(13-16)33-15-32-19/h1-6,13H,7-12,14-15H2,(H,28,30)(H,29,31)
• InChIKey: FKTIMVZJKOIJEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-{2-[2-(trifluoromethyl)phenyl]ethyl}propanamide
• IUPAC传统名: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-{2-[2-(trifluoromethyl)phenyl]ethyl}propanamide
• 别名: 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-pyrrolidinyl]-N-{2-[2-(trifluoromethyl)phenyl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.577869
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3516676
• LogD (pH = 7.4): 3.3516676
• Log P: 3.351668
• 摩尔折射率: 114.5514 cm^3
• 极化性: 43.58888 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 3.2
• LOG S: -3.67
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8