2-(2-hydroxyethyl)-9-{[4-(1H-imidazol-1-yl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 773790
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(n3cncc3)cc1)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2ccc(cc2)n2cncc2)CCC1=O
• InChI: InChI=1S/C21H28N4O2/c26-14-13-24-16-21(6-5-20(24)27)7-10-23(11-8-21)15-18-1-3-19(4-2-18)25-12-9-22-17-25/h1-4,9,12,17,26H,5-8,10-11,13-16H2
• InChIKey: JHQCESGSXOIWHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-{[4-(1H-imidazol-1-yl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-{[4-(imidazol-1-yl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-[4-(1H-imidazol-1-yl)benzyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8632116
• LogD (pH = 7.4): -0.9248005
• Log P: 0.8722484
• 摩尔折射率: 116.0035 cm^3
• 极化性: 41.405712 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.82
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5