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

• ChemBase编号: 453003
• 分子式: C26H34N2O2
• 平均质量: 406.56036
• 单一同位素质量: 406.26202834
• SMILES: N1(CC2(c3ccccc3)CCCC2)C(=O)CCC1CCNCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNCCC1CCC(=O)N1CC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C26H34N2O2/c1-30-24-12-9-21(10-13-24)19-27-18-15-23-11-14-25(29)28(23)20-26(16-5-6-17-26)22-7-3-2-4-8-22/h2-4,7-10,12-13,23,27H,5-6,11,14-20H2,1H3
• InChIKey: ILUGYPJKZBBVSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[(4-methoxyphenyl)methyl]amino}ethyl)-1-[(1-phenylcyclopentyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[(4-methoxyphenyl)methyl]amino}ethyl)-1-[(1-phenylcyclopentyl)methyl]pyrrolidin-2-one
• 别名: 5-{2-[(4-methoxybenzyl)amino]ethyl}-1-[(1-phenylcyclopentyl)methyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.96230423
• LogD (pH = 7.4): 1.9845558
• Log P: 4.1477113
• 摩尔折射率: 121.1275 cm^3
• 极化性: 47.67893 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.9
• LOG S: -3.64
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8