5-(2-{[(2-fluorophenyl)methyl]amino}ethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 832880
• 分子式: C23H29FN2O4
• 平均质量: 416.4857632
• 单一同位素质量: 416.21113564
• SMILES: N1(C(=O)CCC1CCNCc1c(F)cccc1)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CN2C(CCNCc3ccccc3F)CCC2=O)cc(c1OC)OC
• InChI: InChI=1S/C23H29FN2O4/c1-28-20-12-16(13-21(29-2)23(20)30-3)15-26-18(8-9-22(26)27)10-11-25-14-17-6-4-5-7-19(17)24/h4-7,12-13,18,25H,8-11,14-15H2,1-3H3
• InChIKey: XCFHZEZDZVVLIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[(2-fluorophenyl)methyl]amino}ethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[(2-fluorophenyl)methyl]amino}ethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
• 别名: 5-{2-[(2-fluorobenzyl)amino]ethyl}-1-(3,4,5-trimethoxybenzyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.52004725
• LogD (pH = 7.4): 0.9514226
• Log P: 2.5180244
• 摩尔折射率: 113.2458 cm^3
• 极化性: 43.88139 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.15
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7