1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)pyrrolidin-2-one

• ChemBase编号: 448217
• 分子式: C24H31FN2O4
• 平均质量: 430.5123432
• 单一同位素质量: 430.2267857
• SMILES: N1(C(=O)CCC1CCNCCOc1ccc(F)cc1)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2C(CCNCCOc3ccc(cc3)F)CCC2=O)ccc1OC
• InChI: InChI=1S/C24H31FN2O4/c1-29-22-9-3-18(17-23(22)30-2)12-15-27-20(6-10-24(27)28)11-13-26-14-16-31-21-7-4-19(25)5-8-21/h3-5,7-9,17,20,26H,6,10-16H2,1-2H3
• InChIKey: CCCCFSKYBYJDAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)pyrrolidin-2-one
• 别名: 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2892807
• LogD (pH = 7.4): 0.80424494
• Log P: 2.8839335
• 摩尔折射率: 117.4772 cm^3
• 极化性: 45.72287 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.78
• LOG S: -3.3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 10