(2S)-2-{[1-(4-fluorophenyl)cyclopropyl]formamido}-3-(pyridin-4-yl)propanoic acid

• ChemBase编号: 607994
• 分子式: C18H17FN2O3
• 平均质量: 328.3375832
• 单一同位素质量: 328.12232063
• SMILES: C1(C(=O)N[C@H](C(=O)O)Cc2ccncc2)(CC1)c1ccc(cc1)F
• Canonical SMILES: OC(=O)[C@@H](NC(=O)C1(CC1)c1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C18H17FN2O3/c19-14-3-1-13(2-4-14)18(7-8-18)17(24)21-15(16(22)23)11-12-5-9-20-10-6-12/h1-6,9-10,15H,7-8,11H2,(H,21,24)(H,22,23)/t15-/m0/s1
• InChIKey: XHQXWCWHPHKIMT-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[1-(4-fluorophenyl)cyclopropyl]formamido}-3-(pyridin-4-yl)propanoic acid
• IUPAC传统名: (2S)-2-{[1-(4-fluorophenyl)cyclopropyl]formamido}-3-(pyridin-4-yl)propanoic acid
• 别名: N-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-3-(4-pyridinyl)-L-alanine

理论计算性质

JChem

• Acid pKa: 3.5998547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.70397043
• LogD (pH = 7.4): -0.84579754
• Log P: 1.2518101
• 摩尔折射率: 84.6148 cm^3
• 极化性: 32.611046 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -1.47
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 6