7-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 839522
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C18H18N4O3/c1-11-14(21-15(19-11)12-5-3-2-4-6-12)16(24)22-8-7-18(10-22)9-13(23)20-17(18)25/h2-6H,7-10H2,1H3,(H,19,21)(H,20,23,25)
• InChIKey: HRYMEJWPSUYMJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 9.981248
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.62655103
• LogD (pH = 7.4): 0.63158107
• Log P: 0.6327522
• 摩尔折射率: 100.9026 cm^3
• 极化性: 34.754177 Å^3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.37
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 2