2-(2-hydroxyethyl)-9-[(3-methylquinoxalin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 768148
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2nc3ccccc3nc2C)CCC1=O
• InChI: InChI=1S/C21H28N4O2/c1-16-19(23-18-5-3-2-4-17(18)22-16)14-24-10-8-21(9-11-24)7-6-20(27)25(15-21)12-13-26/h2-5,26H,6-15H2,1H3
• InChIKey: CLGMQYUJDXZELE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-[(3-methylquinoxalin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-[(3-methylquinoxalin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-[(3-methylquinoxalin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7381456
• LogD (pH = 7.4): 0.01456432
• Log P: 0.64775854
• 摩尔折射率: 103.5168 cm^3
• 极化性: 41.814217 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.62
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4