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

• ChemBase编号: 692075
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: N1(C(=O)CCC1CCNCCOc1ccc(F)cc1)CCc1cnccc1
• Canonical SMILES: Fc1ccc(cc1)OCCNCCC1CCC(=O)N1CCc1cccnc1
• InChI: InChI=1S/C21H26FN3O2/c22-18-3-6-20(7-4-18)27-15-13-23-12-9-19-5-8-21(26)25(19)14-10-17-2-1-11-24-16-17/h1-4,6-7,11,16,19,23H,5,8-10,12-15H2
• InChIKey: BJGZKHMZXCOCLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 102.3939 cm^3
• 极化性: 39.777664 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2824908
• LogD (pH = 7.4): -0.09939027
• Log P: 1.9816036

Provided by Chembridge

• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.77