1-[2-(4-chlorophenyl)ethyl]-5-(2-{[(3-methylphenyl)methyl]amino}ethyl)pyrrolidin-2-one

• ChemBase编号: 348029
• 分子式: C22H27ClN2O
• 平均质量: 370.91558
• 单一同位素质量: 370.18119117
• SMILES: N1(C(=O)CCC1CCNCc1cc(ccc1)C)CCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCN1C(CCNCc2cccc(c2)C)CCC1=O
• InChI: InChI=1S/C22H27ClN2O/c1-17-3-2-4-19(15-17)16-24-13-11-21-9-10-22(26)25(21)14-12-18-5-7-20(23)8-6-18/h2-8,15,21,24H,9-14,16H2,1H3
• InChIKey: ULBWGLGNZQRVGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-5-(2-{[(3-methylphenyl)methyl]amino}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-5-(2-{[(3-methylphenyl)methyl]amino}ethyl)pyrrolidin-2-one
• 别名: 1-[2-(4-chlorophenyl)ethyl]-5-{2-[(3-methylbenzyl)amino]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0561372
• LogD (pH = 7.4): 1.9840856
• Log P: 4.2544637
• 摩尔折射率: 108.2408 cm^3
• 极化性: 42.132023 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.64
• LOG S: -4.42
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8