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

• ChemBase编号: 841689
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCC2(CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2nc3ccccc3nc2C)CCC1=O
• InChI: InChI=1S/C21H28N4O/c1-3-25-15-21(9-8-20(25)26)10-12-24(13-11-21)14-19-16(2)22-17-6-4-5-7-18(17)23-19/h4-7H,3,8-15H2,1-2H3
• InChIKey: SEWGYSKZRSAOQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6912357
• LogD (pH = 7.4): 1.0614743
• Log P: 1.6946685
• 摩尔折射率: 101.9731 cm^3
• 极化性: 41.213234 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.5
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3