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

• ChemBase编号: 532586
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: N1(C(=O)CC(C(=O)N2CC(C2)OCc2c(F)cccc2)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N1CC(C1)OCc1ccccc1F
• InChI: InChI=1S/C19H25FN2O3/c1-19(2,3)22-9-14(8-17(22)23)18(24)21-10-15(11-21)25-12-13-6-4-5-7-16(13)20/h4-7,14-15H,8-12H2,1-3H3
• InChIKey: PHJUTPUSUUDCCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-tert-butyl-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): 1.4255295
• LogD (pH = 7.4): 1.4255296
• Log P: 1.4255296
• 摩尔折射率: 92.2354 cm^3
• 极化性: 35.61712 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: 1.79
• LOG S: -3.27
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5