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

• ChemBase编号: 388254
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: N1(C(=O)CCC1CCNCc1cnccc1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1C(CCNCc2cccnc2)CCC1=O
• InChI: InChI=1S/C20H24FN3O/c21-18-5-3-16(4-6-18)10-13-24-19(7-8-20(24)25)9-12-23-15-17-2-1-11-22-14-17/h1-6,11,14,19,23H,7-10,12-13,15H2
• InChIKey: UCWYNHUUCATDOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)ethyl]-5-{2-[(pyridin-3-ylmethyl)amino]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-[2-(4-fluorophenyl)ethyl]-5-{2-[(pyridin-3-ylmethyl)amino]ethyl}pyrrolidin-2-one
• 别名: 1-[2-(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): -1.0665231
• LogD (pH = 7.4): 0.21453871
• Log P: 2.0620272
• 摩尔折射率: 96.4543 cm^3
• 极化性: 37.24886 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.77
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8