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

• ChemBase编号: 745555
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)c2ccc(cc2)O)CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C21H26N4O3/c26-18-4-2-16(3-5-18)20(28)25-10-1-8-21(14-25)9-6-19(27)24(13-21)11-7-17-12-22-15-23-17/h2-5,12,15,26H,1,6-11,13-14H2,(H,22,23)
• InChIKey: PLGQSYGYWZLQEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-hydroxybenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(4-hydroxybenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(4-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: 8.466989
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14311947
• LogD (pH = 7.4): 0.84471655
• Log P: 0.79094374
• 摩尔折射率: 105.6634 cm^3
• 极化性: 40.201546 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: 0.21
• LOG S: -2.9
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4