5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)-1-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 377798
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: N1(C(=O)CCC1CCNCc1cc(OC)ccc1)CC(N1CCOCC1)c1ccncc1
• Canonical SMILES: COc1cccc(c1)CNCCC1CCC(=O)N1CC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C25H34N4O3/c1-31-23-4-2-3-20(17-23)18-27-12-9-22-5-6-25(30)29(22)19-24(21-7-10-26-11-8-21)28-13-15-32-16-14-28/h2-4,7-8,10-11,17,22,24,27H,5-6,9,12-16,18-19H2,1H3
• InChIKey: LTEFRYWIEIWAPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)-1-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)-1-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyrrolidin-2-one
• 别名: 5-{2-[(3-methoxybenzyl)amino]ethyl}-1-[2-(4-morpholinyl)-2-(4-pyridinyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.449583
• LogD (pH = 7.4): -0.78617704
• Log P: 1.3329039
• 摩尔折射率: 124.7099 cm^3
• 极化性: 48.97098 Å^3
• 极化表面积: 66.93 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: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -0.15
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 9