2-{1-[1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]azetidin-3-yl}pyridine

• ChemBase编号: 780356
• 分子式: C20H21FN2O
• 平均质量: 324.3919432
• 单一同位素质量: 324.16379152
• SMILES: C1(C(C1)(C)C)(C(=O)N1CC(C1)c1ncccc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1C1(CC1(C)C)C(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C20H21FN2O/c1-19(2)13-20(19,15-7-3-4-8-16(15)21)18(24)23-11-14(12-23)17-9-5-6-10-22-17/h3-10,14H,11-13H2,1-2H3
• InChIKey: ONROXULCVBMQGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]azetidin-3-yl}pyridine
• IUPAC传统名: 2-{1-[1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]azetidin-3-yl}pyridine
• 别名: 2-(1-{[1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}-3-azetidinyl)pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1895497
• LogD (pH = 7.4): 3.2220917
• Log P: 3.222524
• 摩尔折射率: 90.2154 cm^3
• 极化性: 34.99396 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.68
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3