5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 666446
• 分子式: C22H21ClF4N2O3
• 平均质量: 472.8603528
• 单一同位素质量: 472.1176831
• SMILES: N1(C(=O)CCC1CCNCc1c(cc2c(c1)OCO2)Cl)Cc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: Fc1cc(CN2C(CCNCc3cc4OCOc4cc3Cl)CCC2=O)cc(c1)C(F)(F)F
• InChI: InChI=1S/C22H21ClF4N2O3/c23-18-9-20-19(31-12-32-20)7-14(18)10-28-4-3-17-1-2-21(30)29(17)11-13-5-15(22(25,26)27)8-16(24)6-13/h5-9,17,28H,1-4,10-12H2
• InChIKey: QNIJSOVSERSWQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 5-(2-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-[3-fluoro-5-(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): 1.1631727
• LogD (pH = 7.4): 2.7556906
• Log P: 4.096165
• 摩尔折射率: 110.4016 cm^3
• 极化性: 41.90659 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.45
• LOG S: -4.38
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7