1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropaneamido]cyclopentane-1-carboxylic acid

• ChemBase编号: 787031
• 分子式: C18H22FNO3
• 平均质量: 319.3705832
• 单一同位素质量: 319.15837179
• SMILES: C1(C(C1)(C)C)(C(=O)NC1(C(=O)O)CCCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(C1(CC1(C)C)c1ccc(cc1)F)NC1(CCCC1)C(=O)O
• InChI: InChI=1S/C18H22FNO3/c1-16(2)11-18(16,12-5-7-13(19)8-6-12)14(21)20-17(15(22)23)9-3-4-10-17/h5-8H,3-4,9-11H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: QQOWWDJHKWFGOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropaneamido]cyclopentane-1-carboxylic acid
• IUPAC传统名: 1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropaneamido]cyclopentane-1-carboxylic acid
• 别名: 1-({[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}amino)cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9406471
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8870564
• LogD (pH = 7.4): 0.26148254
• Log P: 3.4536028
• 摩尔折射率: 83.1355 cm^3
• 极化性: 32.388565 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.82
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4