1-cyclopropyl-4-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 350190
• 分子式: C18H21FN2O3
• 平均质量: 332.3693432
• 单一同位素质量: 332.15362076
• SMILES: N1(C(=O)CC(C(=O)N2CC(C2)OCc2c(F)cccc2)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)N1CC(C1)OCc1ccccc1F
• InChI: InChI=1S/C18H21FN2O3/c19-16-4-2-1-3-12(16)11-24-15-9-20(10-15)18(23)13-7-17(22)21(8-13)14-5-6-14/h1-4,13-15H,5-11H2
• InChIKey: JUHTVURMILCYOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-({3-[(2-fluorobenzyl)oxy]-1-azetidinyl}carbonyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8371344
• LogD (pH = 7.4): 0.8371345
• Log P: 0.8371345
• 摩尔折射率: 85.641 cm^3
• 极化性: 33.07152 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.42
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5