4-[(2,2-dimethylpropyl)amino]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 489917
• 分子式: C16H23FN2O
• 平均质量: 278.3650232
• 单一同位素质量: 278.17944159
• SMILES: N1(C(=O)CC(C1)NCC(C)(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(CNC1CN(C(=O)C1)Cc1ccc(cc1)F)(C)C
• InChI: InChI=1S/C16H23FN2O/c1-16(2,3)11-18-14-8-15(20)19(10-14)9-12-4-6-13(17)7-5-12/h4-7,14,18H,8-11H2,1-3H3
• InChIKey: SBPBOSHTHVPFSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.62682086
• LogD (pH = 7.4): 0.49790734
• Log P: 2.5402484
• 摩尔折射率: 77.7655 cm^3
• 极化性: 30.397388 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.56
• LOG S: -2.24
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5