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

• ChemBase编号: 395567
• 分子式: C25H26F3N3OS
• 平均质量: 473.5536496
• 单一同位素质量: 473.17486813
• SMILES: n1c(csc1CCN1C(=O)CCC1CCNCc1cc(C(F)(F)F)ccc1)c1ccccc1
• Canonical SMILES: O=C1CCC(N1CCc1scc(n1)c1ccccc1)CCNCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H26F3N3OS/c26-25(27,28)20-8-4-5-18(15-20)16-29-13-11-21-9-10-24(32)31(21)14-12-23-30-22(17-33-23)19-6-2-1-3-7-19/h1-8,15,17,21,29H,9-14,16H2
• InChIKey: ADMWNPJKQABWEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-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): 1.5535847
• LogD (pH = 7.4): 2.639652
• Log P: 4.7282324
• 摩尔折射率: 123.6125 cm^3
• 极化性: 48.14954 Å^3
• 极化表面积: 45.23 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: 4.76
• LOG S: -6.05
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 9