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

• ChemBase编号: 530818
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: N1(C(=O)CCC1CCNCc1cnccc1)C(c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)C(N1C(CCNCc2cccnc2)CCC1=O)C
• InChI: InChI=1S/C20H24FN3O/c1-15(17-4-6-18(21)7-5-17)24-19(8-9-20(24)25)10-12-23-14-16-3-2-11-22-13-16/h2-7,11,13,15,19,23H,8-10,12,14H2,1H3
• InChIKey: KVTYRQCSIKQAMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-fluorophenyl)ethyl]-5-{2-[(pyridin-3-ylmethyl)amino]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-[1-(4-fluorophenyl)ethyl]-5-{2-[(pyridin-3-ylmethyl)amino]ethyl}pyrrolidin-2-one
• 别名: 1-[1-(4-fluorophenyl)ethyl]-5-{2-[(3-pyridinylmethyl)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): -0.93860525
• LogD (pH = 7.4): 0.34246904
• Log P: 2.189941
• 摩尔折射率: 96.1181 cm^3
• 极化性: 37.24637 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.32
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7