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

• ChemBase编号: 645602
• 分子式: C22H22ClF3N2O3
• 平均质量: 454.8698896
• 单一同位素质量: 454.12710491
• SMILES: N1(C(=O)CCC1CCNCc1c(cc2c(c1)OCO2)Cl)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1CCC(N1Cc1cccc(c1)C(F)(F)F)CCNCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H22ClF3N2O3/c23-18-10-20-19(30-13-31-20)9-15(18)11-27-7-6-17-4-5-21(29)28(17)12-14-2-1-3-16(8-14)22(24,25)26/h1-3,8-10,17,27H,4-7,11-13H2
• InChIKey: JQXTYERJAKENNN-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-(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-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 5-(2-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-[3-(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): 1.0204707
• LogD (pH = 7.4): 2.6129885
• Log P: 3.953463
• 摩尔折射率: 110.1852 cm^3
• 极化性: 42.108448 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: 4.31
• LOG S: -4.02
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7