1-[1-(4-fluorophenyl)cyclopropanecarbonyl]azetidine-2-carboxylic acid

• ChemBase编号: 577997
• 分子式: C14H14FNO3
• 平均质量: 263.2642632
• 单一同位素质量: 263.09577153
• SMILES: C1(C(=O)N2C(CC2)C(=O)O)(CC1)c1ccc(cc1)F
• Canonical SMILES: O=C(C1(CC1)c1ccc(cc1)F)N1CCC1C(=O)O
• InChI: InChI=1S/C14H14FNO3/c15-10-3-1-9(2-4-10)14(6-7-14)13(19)16-8-5-11(16)12(17)18/h1-4,11H,5-8H2,(H,17,18)
• InChIKey: AIRZCZWXKHDMJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-fluorophenyl)cyclopropanecarbonyl]azetidine-2-carboxylic acid
• IUPAC传统名: 1-[1-(4-fluorophenyl)cyclopropanecarbonyl]azetidine-2-carboxylic acid
• 别名: 1-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-2-azetidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6726425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21748002
• LogD (pH = 7.4): -1.7085345
• Log P: 1.6077546
• 摩尔折射率: 65.1972 cm^3
• 极化性: 25.07683 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.03
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3