5-[2-(benzylamino)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one

• ChemBase编号: 417726
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(C(=O)CCC1CCNCc1ccccc1)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2C(CCNCc3ccccc3)CCC2=O)ccc1OC
• InChI: InChI=1S/C23H30N2O3/c1-27-21-10-8-18(16-22(21)28-2)13-15-25-20(9-11-23(25)26)12-14-24-17-19-6-4-3-5-7-19/h3-8,10,16,20,24H,9,11-15,17H2,1-2H3
• InChIKey: PYMAHJTZUCOZRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37388125
• LogD (pH = 7.4): 0.57651955
• Log P: 2.821655
• 摩尔折射率: 111.3212 cm^3
• 极化性: 43.539993 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -2.96
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8