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

• ChemBase编号: 408287
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: N1(C(=O)CCC1CCNCc1cc(OC)ccc1)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cccc(c1)CNCCC1CCC(=O)N1CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H32N2O4/c1-28-21-6-4-5-19(15-21)17-25-13-11-20-8-10-24(27)26(20)14-12-18-7-9-22(29-2)23(16-18)30-3/h4-7,9,15-16,20,25H,8,10-14,17H2,1-3H3
• InChIKey: BNJYLSAEGRKRIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one
• 别名: 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-{2-[(3-methoxybenzyl)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): -0.51282
• LogD (pH = 7.4): 0.5611339
• Log P: 2.6639838
• 摩尔折射率: 117.7844 cm^3
• 极化性: 46.051834 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -2.81
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8