3-(2-{[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]formamido}acetamido)propanoic acid

• ChemBase编号: 672434
• 分子式: C17H21FN2O4
• 平均质量: 336.3580432
• 单一同位素质量: 336.14853538
• SMILES: C1(C(C1)(C)C)(C(=O)NCC(=O)NCCC(=O)O)c1ccc(cc1)F
• Canonical SMILES: O=C(C1(CC1(C)C)c1ccc(cc1)F)NCC(=O)NCCC(=O)O
• InChI: InChI=1S/C17H21FN2O4/c1-16(2)10-17(16,11-3-5-12(18)6-4-11)15(24)20-9-13(21)19-8-7-14(22)23/h3-6H,7-10H2,1-2H3,(H,19,21)(H,20,24)(H,22,23)
• InChIKey: ZVYCVENGKDIFTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]formamido}acetamido)propanoic acid
• IUPAC传统名: 3-(2-{[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]formamido}acetamido)propanoic acid
• 别名: N-{[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}glycyl-beta-alanine

理论计算性质

JChem

• Acid pKa: 3.845075
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6561913
• LogD (pH = 7.4): -2.2386248
• Log P: 1.0024832
• 摩尔折射率: 84.1854 cm^3
• 极化性: 32.55781 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.39
• LOG S: -2.84
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 7