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

• ChemBase编号: 497349
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CC2(C(=O)N(C(C)C)CCC2)CC1
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)C(=O)c1nc([nH]c1C)c1ccccc1)C
• InChI: InChI=1S/C22H28N4O2/c1-15(2)26-12-7-10-22(21(26)28)11-13-25(14-22)20(27)18-16(3)23-19(24-18)17-8-5-4-6-9-17/h4-6,8-9,15H,7,10-14H2,1-3H3,(H,23,24)
• InChIKey: BCCPYNYZTSONAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-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: 10.571337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.482051
• LogD (pH = 7.4): 2.487907
• Log P: 2.4882421
• 摩尔折射率: 119.5442 cm^3
• 极化性: 42.019226 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.06
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3