3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(1-phenylcyclopropyl)propanamide

• ChemBase编号: 335733
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: C1(NC(=O)CCC2(NC(=O)CC2)Cc2ccc(F)cc2)(CC1)c1ccccc1
• Canonical SMILES: O=C(NC1(CC1)c1ccccc1)CCC1(CCC(=O)N1)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H25FN2O2/c24-19-8-6-17(7-9-19)16-22(12-10-20(27)25-22)13-11-21(28)26-23(14-15-23)18-4-2-1-3-5-18/h1-9H,10-16H2,(H,25,27)(H,26,28)
• InChIKey: HNTMBGRJSRYPTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(1-phenylcyclopropyl)propanamide
• IUPAC传统名: 3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(1-phenylcyclopropyl)propanamide
• 别名: 3-[2-(4-fluorobenzyl)-5-oxo-2-pyrrolidinyl]-N-(1-phenylcyclopropyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.27106
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0939596
• LogD (pH = 7.4): 3.0939593
• Log P: 3.0939598
• 摩尔折射率: 105.373 cm^3
• 极化性: 40.788578 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 3.1
• LOG S: -3.75
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7