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

• ChemBase编号: 455816
• 分子式: C25H38FN3O2
• 平均质量: 431.5865232
• 单一同位素质量: 431.29480569
• SMILES: N1(CC2(N3CCOCC3)CCCCCC2)C(=O)CCC1CCNCc1c(F)cccc1
• Canonical SMILES: O=C1CCC(N1CC1(CCCCCC1)N1CCOCC1)CCNCc1ccccc1F
• InChI: InChI=1S/C25H38FN3O2/c26-23-8-4-3-7-21(23)19-27-14-11-22-9-10-24(30)29(22)20-25(12-5-1-2-6-13-25)28-15-17-31-18-16-28/h3-4,7-8,22,27H,1-2,5-6,9-20H2
• InChIKey: RWRMZVWWIUNFOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1270342
• LogD (pH = 7.4): 1.0854555
• Log P: 3.2343173
• 摩尔折射率: 121.842 cm^3
• 极化性: 47.733776 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: 4.25
• LOG S: -2.02
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8