1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one

• ChemBase编号: 531168
• 分子式: C24H24F3N3OS
• 平均质量: 459.5270696
• 单一同位素质量: 459.15921806
• SMILES: N1(C(=O)CCC1CCNCc1cc(C(F)(F)F)ccc1)Cc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C1CCC(N1Cc1scc(n1)c1ccccc1)CCNCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H24F3N3OS/c25-24(26,27)19-8-4-5-17(13-19)14-28-12-11-20-9-10-23(31)30(20)15-22-29-21(16-32-22)18-6-2-1-3-7-18/h1-8,13,16,20,28H,9-12,14-15H2
• InChIKey: NZIWQTRUJRLAPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• 别名: 1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-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): 1.3165913
• LogD (pH = 7.4): 2.4026484
• Log P: 4.49122
• 摩尔折射率: 118.9131 cm^3
• 极化性: 46.31591 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 4.4
• LOG S: -5.58
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8