1-(2,2-dimethylpropyl)-4-{[(2-fluoro-5-methoxyphenyl)methyl]amino}pyrrolidin-2-one

• ChemBase编号: 840803
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: N1(C(=O)CC(C1)NCc1c(ccc(c1)OC)F)CC(C)(C)C
• Canonical SMILES: COc1ccc(c(c1)CNC1CC(=O)N(C1)CC(C)(C)C)F
• InChI: InChI=1S/C17H25FN2O2/c1-17(2,3)11-20-10-13(8-16(20)21)19-9-12-7-14(22-4)5-6-15(12)18/h5-7,13,19H,8-11H2,1-4H3
• InChIKey: GZYQDDPOKRVUFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-4-{[(2-fluoro-5-methoxyphenyl)methyl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-4-{[(2-fluoro-5-methoxyphenyl)methyl]amino}pyrrolidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-4-[(2-fluoro-5-methoxybenzyl)amino]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15581669
• LogD (pH = 7.4): 1.860073
• Log P: 2.382577
• 摩尔折射率: 84.2287 cm^3
• 极化性: 32.925667 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.76
• LOG S: -1.59
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5