2-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 846179
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(C(=O)N2CC3(C(=O)N(Cc4ccc(cc4)C(C)C)CCC3)CC2)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1c[nH]c(=O)[nH]1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H28N4O3/c1-15(2)17-6-4-16(5-7-17)13-25-10-3-8-22(20(25)28)9-11-26(14-22)19(27)18-12-23-21(29)24-18/h4-7,12,15H,3,8-11,13-14H2,1-2H3,(H2,23,24,29)
• InChIKey: XESDMDZEBLLQAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(4-isopropylphenyl)methyl]-2-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(4-isopropylbenzyl)-2-[(2-oxo-2,3-dihydro-1H-imidazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 9.123317
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8214558
• LogD (pH = 7.4): 1.8140333
• Log P: 1.8215522
• 摩尔折射率: 110.6818 cm^3
• 极化性: 42.062775 Å^3
• 极化表面积: 81.75 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: 3
• 质子供体: 2
• Log P: 2.01
• LOG S: -5.82
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3