(2S)-2-acetamido-3-{1-[6-(trifluoromethyl)pyridin-3-yl]-1H-imidazol-4-yl}propanoic acid

• ChemBase编号: 745649
• 分子式: C14H13F3N4O3
• 平均质量: 342.2732296
• 单一同位素质量: 342.09397496
• SMILES: n1(cnc(c1)C[C@@H](C(=O)O)NC(=O)C)c1cnc(C(F)(F)F)cc1
• Canonical SMILES: CC(=O)N[C@H](C(=O)O)Cc1ncn(c1)c1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C14H13F3N4O3/c1-8(22)20-11(13(23)24)4-9-6-21(7-19-9)10-2-3-12(18-5-10)14(15,16)17/h2-3,5-7,11H,4H2,1H3,(H,20,22)(H,23,24)/t11-/m0/s1
• InChIKey: YZNMMVNUHMTAOU-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-3-{1-[6-(trifluoromethyl)pyridin-3-yl]-1H-imidazol-4-yl}propanoic acid
• IUPAC传统名: (2S)-2-acetamido-3-{1-[6-(trifluoromethyl)pyridin-3-yl]imidazol-4-yl}propanoic acid
• 别名: N-acetyl-1-[6-(trifluoromethyl)pyridin-3-yl]-L-histidine

理论计算性质

JChem

• Acid pKa: 3.3368971
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.64840204
• LogD (pH = 7.4): -1.890229
• Log P: -0.56800234
• 摩尔折射率: 85.3755 cm^3
• 极化性: 28.773615 Å^3
• 极化表面积: 97.11 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: 5
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.02
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 5