2-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 724177
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CC2(C(=O)NCCC2)CC1
• Canonical SMILES: O=C1NCCCC21CCN(C2)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C19H22N4O2/c1-13-15(22-16(21-13)14-6-3-2-4-7-14)17(24)23-11-9-19(12-23)8-5-10-20-18(19)25/h2-4,6-7H,5,8-12H2,1H3,(H,20,25)(H,21,22)
• InChIKey: NXTDUXMUNQFKCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 10.571228
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4849924
• LogD (pH = 7.4): 1.4908478
• Log P: 1.491183
• 摩尔折射率: 105.4801 cm^3
• 极化性: 36.49742 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.1
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2