5-(2-{[(4-fluorophenyl)methyl]amino}ethyl)-1-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrrolidin-2-one

• ChemBase编号: 395221
• 分子式: C24H36FN3O2
• 平均质量: 417.5599432
• 单一同位素质量: 417.27915563
• SMILES: N1(CC2(N3CCOCC3)CCCCC2)C(=O)CCC1CCNCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNCCC1CCC(=O)N1CC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C24H36FN3O2/c25-21-6-4-20(5-7-21)18-26-13-10-22-8-9-23(29)28(22)19-24(11-2-1-3-12-24)27-14-16-30-17-15-27/h4-7,22,26H,1-3,8-19H2
• InChIKey: RXEJIQWPPZUALJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[(4-fluorophenyl)methyl]amino}ethyl)-1-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[(4-fluorophenyl)methyl]amino}ethyl)-1-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrrolidin-2-one
• 别名: 5-{2-[(4-fluorobenzyl)amino]ethyl}-1-{[1-(4-morpholinyl)cyclohexyl]methyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4858804
• LogD (pH = 7.4): 0.29840735
• Log P: 2.7897484
• 摩尔折射率: 117.241 cm^3
• 极化性: 45.893772 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 3.69
• LOG S: -2.71
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8