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

• ChemBase编号: 549153
• 分子式: C22H22ClF3N4O
• 平均质量: 450.8844896
• 单一同位素质量: 450.14342368
• SMILES: N1(C(=O)CCC1CCNCc1cc(C(F)(F)F)ccc1)Cc1nc2c([nH]1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)CN1C(CCNCc2cccc(c2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C22H22ClF3N4O/c23-16-4-6-18-19(11-16)29-20(28-18)13-30-17(5-7-21(30)31)8-9-27-12-14-2-1-3-15(10-14)22(24,25)26/h1-4,6,10-11,17,27H,5,7-9,12-13H2,(H,28,29)
• InChIKey: SDQJFYCIWSKRNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• 别名: 1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-5-(2-{[3-(trifluoromethyl)benzyl]amino}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 11.117941
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.40356722
• LogD (pH = 7.4): 1.5993934
• Log P: 3.5377948
• 摩尔折射率: 112.6558 cm^3
• 极化性: 43.830082 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 4.17
• LOG S: -5.0
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7