(2S)-4-carbamoyl-2-(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)butanoic acid

• ChemBase编号: 745462
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: n1(c(c(nc1)c1ccccc1)C1CC1)[C@H](C(=O)O)CCC(=O)N
• Canonical SMILES: OC(=O)[C@@H](n1cnc(c1C1CC1)c1ccccc1)CCC(=O)N
• InChI: InChI=1S/C17H19N3O3/c18-14(21)9-8-13(17(22)23)20-10-19-15(16(20)12-6-7-12)11-4-2-1-3-5-11/h1-5,10,12-13H,6-9H2,(H2,18,21)(H,22,23)/t13-/m0/s1
• InChIKey: WWDQTKUICYGTBJ-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0789275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33354047
• LogD (pH = 7.4): -0.866105
• Log P: 0.41011098
• 摩尔折射率: 84.2079 cm^3
• 极化性: 33.73238 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: 2.53
• LOG S: -3.65
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 7