1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one

• ChemBase编号: 749384
• 分子式: C21H28F3N3O2
• 平均质量: 411.4611296
• 单一同位素质量: 411.21336181
• SMILES: N1(C(=O)CCC1CCNCc1cc(C(F)(F)F)ccc1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCC(N1CCCN1CCCC1=O)CCNCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H28F3N3O2/c22-21(23,24)17-5-1-4-16(14-17)15-25-10-9-18-7-8-20(29)27(18)13-3-12-26-11-2-6-19(26)28/h1,4-5,14,18,25H,2-3,6-13,15H2
• InChIKey: ITHRNBPTKQLNIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• 别名: 1-[3-(2-oxo-1-pyrrolidinyl)propyl]-5-(2-{[3-(trifluoromethyl)benzyl]amino}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6403985
• LogD (pH = 7.4): -0.5543667
• Log P: 1.5342133
• 摩尔折射率: 105.0519 cm^3
• 极化性: 39.64693 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.69
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 9