3-methyl-8-[(3-methylquinoxalin-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 850028
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1nc3c(nc1C)cccc3)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C19H24N4O2/c1-14-17(21-16-7-4-3-6-15(16)20-14)12-23-10-5-8-19(9-11-23)13-22(2)18(24)25-19/h3-4,6-7H,5,8-13H2,1-2H3
• InChIKey: XQKSWCPOWHYHOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[(3-methylquinoxalin-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-[(3-methylquinoxalin-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-[(3-methylquinoxalin-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.86700344
• LogD (pH = 7.4): 0.896659
• Log P: 1.5959152
• 摩尔折射率: 93.9735 cm^3
• 极化性: 38.201046 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.07
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2