(2S,4S)-1-methyl-4-[4-phenyl-5-(pyridin-2-yl)-1H-imidazol-1-yl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 399568
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1(c(c(nc1)c1ccccc1)c1ncccc1)[C@H]1C[C@H](N(C1)C)C(=O)O
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)O)n1cnc(c1c1ccccn1)c1ccccc1
• InChI: InChI=1S/C20H20N4O2/c1-23-12-15(11-17(23)20(25)26)24-13-22-18(14-7-3-2-4-8-14)19(24)16-9-5-6-10-21-16/h2-10,13,15,17H,11-12H2,1H3,(H,25,26)/t15-,17-/m0/s1
• InChIKey: ZMCWLIMJNAMURC-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.25611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27190143
• LogD (pH = 7.4): -0.22872913
• Log P: -0.22864838
• 摩尔折射率: 97.5741 cm^3
• 极化性: 40.53603 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -6.33
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4