1-[2-(4-fluorophenyl)ethyl]-4-{[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]amino}pyrrolidin-2-one

• ChemBase编号: 637023
• 分子式: C21H23FN2O4
• 平均质量: 386.4167232
• 单一同位素质量: 386.16418545
• SMILES: N1(C(=O)CC(C1)NCc1cc2c(c(c1)OC)OCO2)CCc1ccc(F)cc1
• Canonical SMILES: COc1cc(CNC2CN(C(=O)C2)CCc2ccc(cc2)F)cc2c1OCO2
• InChI: InChI=1S/C21H23FN2O4/c1-26-18-8-15(9-19-21(18)28-13-27-19)11-23-17-10-20(25)24(12-17)7-6-14-2-4-16(22)5-3-14/h2-5,8-9,17,23H,6-7,10-13H2,1H3
• InChIKey: PURKXYXDXCPAIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)ethyl]-4-{[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-[2-(4-fluorophenyl)ethyl]-4-{[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]amino}pyrrolidin-2-one
• 别名: 1-[2-(4-fluorophenyl)ethyl]-4-{[(7-methoxy-1,3-benzodioxol-5-yl)methyl]amino}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21641262
• LogD (pH = 7.4): 1.509867
• Log P: 2.3966408
• 摩尔折射率: 101.2209 cm^3
• 极化性: 39.48991 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -2.53
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6