N-(2,3-dimethylquinoxalin-6-yl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 778278
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(N1CCC2(OCC(C2)O)CC1)Nc1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: OC1COC2(C1)CCN(CC2)C(=O)Nc1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C19H24N4O3/c1-12-13(2)21-17-9-14(3-4-16(17)20-12)22-18(25)23-7-5-19(6-8-23)10-15(24)11-26-19/h3-4,9,15,24H,5-8,10-11H2,1-2H3,(H,22,25)
• InChIKey: RVQAOGANICWSNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylquinoxalin-6-yl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-(2,3-dimethylquinoxalin-6-yl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• 别名: N-(2,3-dimethylquinoxalin-6-yl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.100606
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.056162275
• LogD (pH = 7.4): 0.056386642
• Log P: 0.056390338
• 摩尔折射率: 97.1905 cm^3
• 极化性: 38.3436 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.94
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 1