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

• ChemBase编号: 401388
• 分子式: C17H23FN2O
• 平均质量: 290.3757232
• 单一同位素质量: 290.17944159
• SMILES: N1(C(=O)CCC1CCNCC=C)CCc1ccc(F)cc1
• Canonical SMILES: C=CCNCCC1CCC(=O)N1CCc1ccc(cc1)F
• InChI: InChI=1S/C17H23FN2O/c1-2-11-19-12-9-16-7-8-17(21)20(16)13-10-14-3-5-15(18)6-4-14/h2-6,16,19H,1,7-13H2
• InChIKey: CHUAWRIXPJEYGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.90591
• LogD (pH = 7.4): 0.06834085
• Log P: 2.2864761
• 摩尔折射率: 83.1613 cm^3
• 极化性: 31.997335 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.21
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8