(2S,4S)-4-amino-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 858130
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1[C@H](C(=O)O)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)O)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C16H18N4O3/c1-9-13(19-14(18-9)10-5-3-2-4-6-10)15(21)20-8-11(17)7-12(20)16(22)23/h2-6,11-12H,7-8,17H2,1H3,(H,18,19)(H,22,23)/t11-,12-/m0/s1
• InChIKey: QVGGHNBROKRZTD-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-amino-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-amino-1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-L-proline

理论计算性质

JChem

• Acid pKa: 3.2002578
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6673768
• LogD (pH = 7.4): -1.6630703
• Log P: -1.6604974
• 摩尔折射率: 94.1102 cm^3
• 极化性: 32.549534 Å^3
• 极化表面积: 112.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.08
• LOG S: -2.87
• 极化表面积: 112.31 Å^2
• 可自由旋转的化学键: 3