2-[(3-methylquinoxalin-2-yl)methyl]-2-azaspiro[4.5]decan-3-one

• ChemBase编号: 849866
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: N1(C(=O)CC2(C1)CCCCC2)Cc1nc2c(nc1C)cccc2
• Canonical SMILES: O=C1CC2(CN1Cc1nc3ccccc3nc1C)CCCCC2
• InChI: InChI=1S/C19H23N3O/c1-14-17(21-16-8-4-3-7-15(16)20-14)12-22-13-19(11-18(22)23)9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-13H2,1H3
• InChIKey: GDSSRPJZAWGRDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methylquinoxalin-2-yl)methyl]-2-azaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3-methylquinoxalin-2-yl)methyl]-2-azaspiro[4.5]decan-3-one
• 别名: 2-[(3-methylquinoxalin-2-yl)methyl]-2-azaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5200348
• LogD (pH = 7.4): 2.5201666
• Log P: 2.5201683
• 摩尔折射率: 88.0994 cm^3
• 极化性: 35.999584 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.91
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2