5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 762877
• 分子式: C22H21ClF4N2O3
• 平均质量: 472.8603528
• 单一同位素质量: 472.1176831
• SMILES: N1(Cc2c(cc(C(F)(F)F)cc2)F)C(=O)CCC1CCNCc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: O=C1CCC(N1Cc1ccc(cc1F)C(F)(F)F)CCNCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H21ClF4N2O3/c23-17-9-20-19(31-12-32-20)7-14(17)10-28-6-5-16-3-4-21(30)29(16)11-13-1-2-15(8-18(13)24)22(25,26)27/h1-2,7-9,16,28H,3-6,10-12H2
• InChIKey: DEZGWRVABUKHQT-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-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 5-(2-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-[2-fluoro-4-(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: 41.906467 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: -4.35
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7