1-(2,2-diphenylethyl)-5-{2-[(2-methoxyethyl)amino]ethyl}pyrrolidin-2-one

• ChemBase编号: 499118
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(C(=O)CCC1CCNCCOC)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: COCCNCCC1CCC(=O)N1CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-27-17-16-24-15-14-21-12-13-23(26)25(21)18-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,21-22,24H,12-18H2,1H3
• InChIKey: QMEFEUJXQYWMCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.32906353
• LogD (pH = 7.4): 0.63775486
• Log P: 2.8643258
• 摩尔折射率: 109.3923 cm^3
• 极化性: 42.897263 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -2.97
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9