4-{[(3-fluorophenyl)methyl]amino}-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

• ChemBase编号: 843391
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: N1(C(=O)CC(C1)NCc1cc(F)ccc1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NCc1cccc(c1)F
• InChI: InChI=1S/C20H23FN2O2/c1-25-19-7-5-15(6-8-19)9-10-23-14-18(12-20(23)24)22-13-16-3-2-4-17(21)11-16/h2-8,11,18,22H,9-10,12-14H2,1H3
• InChIKey: INCXPRNEMKZFNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3-fluorophenyl)methyl]amino}-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 4-{[(3-fluorophenyl)methyl]amino}-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
• 别名: 4-[(3-fluorobenzyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.065368876
• LogD (pH = 7.4): 1.7728
• Log P: 2.7734072
• 摩尔折射率: 95.454 cm^3
• 极化性: 36.98381 Å^3
• 极化表面积: 41.57 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: 4.04
• LOG S: -2.94
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6