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

• ChemBase编号: 413152
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C21H20N4O3/c1-13-18(24-19(23-13)14-7-3-2-4-8-14)20(26)25-11-15(16(12-25)21(27)28)17-9-5-6-10-22-17/h2-10,15-16H,11-12H2,1H3,(H,23,24)(H,27,28)/t15-,16-/m1/s1
• InChIKey: XSGAYKFDHWRNFV-HZPDHXFCSA-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-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• 极化性: 39.703613 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.9509282
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.38623402
• LogD (pH = 7.4): -1.1797876
• Log P: 0.99774796
• 摩尔折射率: 113.3256 cm^3

Provided by Chembridge

• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 1.5
• LOG S: -1.93