2-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 773052
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)N1CC2(CC1C(=O)O)CCNCC2
• InChI: InChI=1S/C20H24N4O3/c1-13-16(23-17(22-13)14-5-3-2-4-6-14)18(25)24-12-20(7-9-21-10-8-20)11-15(24)19(26)27/h2-6,15,21H,7-12H2,1H3,(H,22,23)(H,26,27)
• InChIKey: LHFPHADUDLMZAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.29567
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.019841
• LogD (pH = 7.4): -1.0110679
• Log P: -1.0105333
• 摩尔折射率: 111.2347 cm^3
• 极化性: 39.175636 Å^3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.96
• LOG S: -2.71
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 3