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

• ChemBase编号: 407056
• 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)CCC1CCNCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNCCC1CCC(=O)N1CC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C25H38FN3O2/c26-22-7-5-21(6-8-22)19-27-14-11-23-9-10-24(30)29(23)20-25(12-3-1-2-4-13-25)28-15-17-31-18-16-28/h5-8,23,27H,1-4,9-20H2
• InChIKey: NPVUGPYTTVOOFA-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)cycloheptyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[(4-fluorophenyl)methyl]amino}ethyl)-1-{[1-(morpholin-4-yl)cycloheptyl]methyl}pyrrolidin-2-one
• 别名: 5-{2-[(4-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): -2.260228
• LogD (pH = 7.4): 0.5845004
• Log P: 3.2343173
• 摩尔折射率: 121.842 cm^3
• 极化性: 47.733925 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: -2.11
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8