(3S,4S)-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 851956
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C19H23N3O3/c1-3-7-14-10-22(11-15(14)19(24)25)18(23)16-12(2)20-17(21-16)13-8-5-4-6-9-13/h4-6,8-9,14-15H,3,7,10-11H2,1-2H3,(H,20,21)(H,24,25)/t14-,15-/m1/s1
• InChIKey: ABDRTIWIYYWYHV-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-4-propylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3307357
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5011494
• LogD (pH = 7.4): -0.21453948
• Log P: 2.439464
• 摩尔折射率: 105.0644 cm^3
• 极化性: 36.53232 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.95
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5