3-(3-hydroxyquinoxalin-2-yl)-N-{1-oxaspiro[4.5]decan-3-yl}propanamide

• ChemBase编号: 669675
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)NC1CC2(OC1)CCCCC2)O
• Canonical SMILES: O=C(NC1COC2(C1)CCCCC2)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C20H25N3O3/c24-18(21-14-12-20(26-13-14)10-4-1-5-11-20)9-8-17-19(25)23-16-7-3-2-6-15(16)22-17/h2-3,6-7,14H,1,4-5,8-13H2,(H,21,24)(H,23,25)
• InChIKey: QLRIWFWENFKRML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-{1-oxaspiro[4.5]decan-3-yl}propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-{1-oxaspiro[4.5]decan-3-yl}propanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-1-oxaspiro[4.5]dec-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 11.039251
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5871878
• LogD (pH = 7.4): 2.587104
• Log P: 2.5872025
• 摩尔折射率: 96.4624 cm^3
• 极化性: 39.200756 Å^3
• 极化表面积: 84.34 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: 2
• Log P: 2.6
• LOG S: -4.01
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 4