2-[2-(1H-imidazol-4-yl)ethyl]-8-(2-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 612557
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1)c1c(C)cccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1nc[nH]c1)CCCN(C2)C(=O)c1ccccc1C
• InChI: InChI=1S/C22H28N4O2/c1-17-5-2-3-6-19(17)21(28)26-11-4-9-22(15-26)10-7-20(27)25(14-22)12-8-18-13-23-16-24-18/h2-3,5-6,13,16H,4,7-12,14-15H2,1H3,(H,23,24)
• InChIKey: BIQNEJZBHMYXIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(2-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(2-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(2-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9605772
• LogD (pH = 7.4): 1.6975923
• Log P: 1.7495981
• 摩尔折射率: 108.7237 cm^3
• 极化性: 41.344173 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: 1.04
• LOG S: -2.86
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4