(2S)-4-carbamoyl-2-[4-phenyl-5-(propan-2-yl)-1H-imidazol-1-yl]butanoic acid

• ChemBase编号: 390425
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1(c(c(nc1)c1ccccc1)C(C)C)[C@H](C(=O)O)CCC(=O)N
• Canonical SMILES: NC(=O)CC[C@H](n1cnc(c1C(C)C)c1ccccc1)C(=O)O
• InChI: InChI=1S/C17H21N3O3/c1-11(2)16-15(12-6-4-3-5-7-12)19-10-20(16)13(17(22)23)8-9-14(18)21/h3-7,10-11,13H,8-9H2,1-2H3,(H2,18,21)(H,22,23)/t13-/m0/s1
• InChIKey: MTKDHBGUWQKWLF-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-carbamoyl-2-[4-phenyl-5-(propan-2-yl)-1H-imidazol-1-yl]butanoic acid
• IUPAC传统名: (2S)-4-carbamoyl-2-(5-isopropyl-4-phenylimidazol-1-yl)butanoic acid
• 别名: (2S)-5-amino-2-(5-isopropyl-4-phenyl-1H-imidazol-1-yl)-5-oxopentanoic acid

理论计算性质

JChem

• Acid pKa: 4.181127
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8184473
• LogD (pH = 7.4): -0.3542529
• Log P: 0.89079475
• 摩尔折射率: 86.0101 cm^3
• 极化性: 34.459255 Å^3
• 极化表面积: 98.21 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: 2
• Log P: 2.82
• LOG S: -3.91
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 7