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

• ChemBase编号: 743459
• 分子式: C22H22ClF3N2O4
• 平均质量: 470.8692896
• 单一同位素质量: 470.12201953
• SMILES: N1(C(=O)CCC1CCNCc1c(cc2c(c1)OCO2)Cl)Cc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: O=C1CCC(N1Cc1cccc(c1)OC(F)(F)F)CCNCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H22ClF3N2O4/c23-18-10-20-19(30-13-31-20)9-15(18)11-27-7-6-16-4-5-21(29)28(16)12-14-2-1-3-17(8-14)32-22(24,25)26/h1-3,8-10,16,27H,4-7,11-13H2
• InChIKey: DLFFULXUPSAKET-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-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-{[3-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-one
• 别名: 5-(2-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-[3-(trifluoromethoxy)benzyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5737339
• LogD (pH = 7.4): 3.1662517
• Log P: 4.5067263
• 摩尔折射率: 107.2818 cm^3
• 极化性: 42.865925 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 4.45
• LOG S: -3.73
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8