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

• ChemBase编号: 372737
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C19H21N3O3/c1-11-16(21-17(20-11)13-5-3-2-4-6-13)18(23)22-9-14(12-7-8-12)15(10-22)19(24)25/h2-6,12,14-15H,7-10H2,1H3,(H,20,21)(H,24,25)/t14-,15+/m0/s1
• InChIKey: LGXVNVQKPBPGDN-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2506676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7804747
• LogD (pH = 7.4): -0.9056888
• Log P: 1.7763227
• 摩尔折射率: 103.2098 cm^3
• 极化性: 35.80905 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.35
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4