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

• ChemBase编号: 432190
• 分子式: C25H38FN3O3
• 平均质量: 447.5859232
• 单一同位素质量: 447.28972031
• SMILES: N1(CC2(N3CCOCC3)CCCCC2)C(=O)CCC1CCNCCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCNCCC1CCC(=O)N1CC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C25H38FN3O3/c26-21-4-7-23(8-5-21)32-17-14-27-13-10-22-6-9-24(30)29(22)20-25(11-2-1-3-12-25)28-15-18-31-19-16-28/h4-5,7-8,22,27H,1-3,6,9-20H2
• InChIKey: YYICTLOMJXGFGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5682492
• LogD (pH = 7.4): 0.20586112
• Log P: 2.709325
• 摩尔折射率: 123.1806 cm^3
• 极化性: 48.42476 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 3.96
• LOG S: -2.7
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 10