(2S,4S)-1-methyl-4-[5-(2-methyl-1,3-oxazol-4-yl)-4-phenyl-1H-imidazol-1-yl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 551852
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c2nc(oc2)C)n(cnc1c1ccccc1)[C@H]1C[C@H](N(C1)C)C(=O)O
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)O)n1cnc(c1c1coc(n1)C)c1ccccc1
• InChI: InChI=1S/C19H20N4O3/c1-12-21-15(10-26-12)18-17(13-6-4-3-5-7-13)20-11-23(18)14-8-16(19(24)25)22(2)9-14/h3-7,10-11,14,16H,8-9H2,1-2H3,(H,24,25)/t14-,16-/m0/s1
• InChIKey: HRXJIHIKUNKYFV-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-methyl-4-[5-(2-methyl-1,3-oxazol-4-yl)-4-phenyl-1H-imidazol-1-yl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-1-methyl-4-[5-(2-methyl-1,3-oxazol-4-yl)-4-phenylimidazol-1-yl]pyrrolidine-2-carboxylic acid
• 别名: (4S)-1-methyl-4-[5-(2-methyl-1,3-oxazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-L-proline

理论计算性质

JChem

• Acid pKa: 1.7781231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9666232
• LogD (pH = 7.4): -0.9454848
• Log P: -0.9447399
• 摩尔折射率: 94.8811 cm^3
• 极化性: 39.148098 Å^3
• 极化表面积: 84.39 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: 6
• 质子供体: 1
• Log P: 2.4
• LOG S: -5.89
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 4