4-{[(2-fluorophenyl)methyl]amino}-1-(2-phenylethyl)pyrrolidin-2-one

• ChemBase编号: 548866
• 分子式: C19H21FN2O
• 平均质量: 312.3812432
• 单一同位素质量: 312.16379152
• SMILES: N1(C(=O)CC(C1)NCc1c(F)cccc1)CCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCc1ccccc1)NCc1ccccc1F
• InChI: InChI=1S/C19H21FN2O/c20-18-9-5-4-8-16(18)13-21-17-12-19(23)22(14-17)11-10-15-6-2-1-3-7-15/h1-9,17,21H,10-14H2
• InChIKey: VOFYJVXDNNCZSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5814274
• LogD (pH = 7.4): 2.307027
• Log P: 2.9310787
• 摩尔折射率: 88.9908 cm^3
• 极化性: 34.46413 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.94
• LOG S: -2.97
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6