methyl 5-methyl-2-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1H-imidazole-4-carboxylate

• ChemBase编号: 836980
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(nc([nH]c1C)C1CN(C(=O)C1)Cc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nc([nH]c1C)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C16H18N4O3/c1-10-14(16(22)23-2)19-15(18-10)12-6-13(21)20(9-12)8-11-4-3-5-17-7-11/h3-5,7,12H,6,8-9H2,1-2H3,(H,18,19)
• InChIKey: QKFACQVMQIDHPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-methyl-2-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1H-imidazole-4-carboxylate
• IUPAC传统名: methyl 5-methyl-2-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1H-imidazole-4-carboxylate
• 别名: methyl 5-methyl-2-[5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 9.639958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.020752823
• LogD (pH = 7.4): 0.11605353
• Log P: 0.11959428
• 摩尔折射率: 83.309 cm^3
• 极化性: 31.765059 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: -1.27
• LOG S: -0.42
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5