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

• ChemBase编号: 351107
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1)c1c(O)cccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1nc[nH]c1)CCCN(C2)C(=O)c1ccccc1O
• InChI: InChI=1S/C21H26N4O3/c26-18-5-2-1-4-17(18)20(28)25-10-3-8-21(14-25)9-6-19(27)24(13-21)11-7-16-12-22-15-23-16/h1-2,4-5,12,15,26H,3,6-11,13-14H2,(H,22,23)
• InChIKey: ZTSWXRYIJLIHAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.185886
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7926819
• LogD (pH = 7.4): 1.463835
• Log P: 1.4362637
• 摩尔折射率: 105.6634 cm^3
• 极化性: 40.20416 Å^3
• 极化表面积: 89.53 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: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -1.9
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4