1-[2-(4-fluorophenyl)ethyl]-5-{2-[(2-methoxyethyl)amino]ethyl}pyrrolidin-2-one

• ChemBase编号: 424163
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: N1(C(=O)CCC1CCNCCOC)CCc1ccc(F)cc1
• Canonical SMILES: COCCNCCC1CCC(=O)N1CCc1ccc(cc1)F
• InChI: InChI=1S/C17H25FN2O2/c1-22-13-11-19-10-8-16-6-7-17(21)20(16)12-9-14-2-4-15(18)5-3-14/h2-5,16,19H,6-13H2,1H3
• InChIKey: RCVSDHYYRILEOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)ethyl]-5-{2-[(2-methoxyethyl)amino]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-[2-(4-fluorophenyl)ethyl]-5-{2-[(2-methoxyethyl)amino]ethyl}pyrrolidin-2-one
• 别名: 1-[2-(4-fluorophenyl)ethyl]-5-{2-[(2-methoxyethyl)amino]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6851385
• LogD (pH = 7.4): -0.71832013
• Log P: 1.508251
• 摩尔折射率: 85.0421 cm^3
• 极化性: 32.94441 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -1.76
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8