2-[(3-methylquinoxalin-2-yl)methyl]-2-azaspiro[4.4]nonan-3-one

• ChemBase编号: 588066
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: N1(C(=O)CC2(C1)CCCC2)Cc1nc2c(nc1C)cccc2
• Canonical SMILES: O=C1CC2(CN1Cc1nc3ccccc3nc1C)CCCC2
• InChI: InChI=1S/C18H21N3O/c1-13-16(20-15-7-3-2-6-14(15)19-13)11-21-12-18(10-17(21)22)8-4-5-9-18/h2-3,6-7H,4-5,8-12H2,1H3
• InChIKey: GCALXKRWVMCINY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methylquinoxalin-2-yl)methyl]-2-azaspiro[4.4]nonan-3-one
• IUPAC传统名: 2-[(3-methylquinoxalin-2-yl)methyl]-2-azaspiro[4.4]nonan-3-one
• 别名: 2-[(3-methylquinoxalin-2-yl)methyl]-2-azaspiro[4.4]nonan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0754662
• LogD (pH = 7.4): 2.075598
• Log P: 2.0755997
• 摩尔折射率: 83.4984 cm^3
• 极化性: 34.154385 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: 2.3
• LOG S: -3.32
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2