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

• ChemBase编号: 778173
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C12(C(=O)N(Cc3ccc(cc3)C(C)C)CCC2)CN(C(=O)c2[nH]cnc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1cnc[nH]1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H28N4O2/c1-16(2)18-6-4-17(5-7-18)13-25-10-3-8-22(21(25)28)9-11-26(14-22)20(27)19-12-23-15-24-19/h4-7,12,15-16H,3,8-11,13-14H2,1-2H3,(H,23,24)
• InChIKey: MBKBXMIHMNJMGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazole-5-carbonyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3H-imidazole-4-carbonyl)-7-[(4-isopropylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(1H-imidazol-5-ylcarbonyl)-7-(4-isopropylbenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 9.448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8504165
• LogD (pH = 7.4): 1.9882165
• Log P: 1.9941607
• 摩尔折射率: 109.1784 cm^3
• 极化性: 41.34759 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 2.04
• LOG S: -5.06
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3