3-{5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 480627
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1nc2ccccc2n(c1=O)C
• InChI: InChI=1S/C20H25N3O4/c1-22-15-7-4-3-6-14(15)21-17(18(22)24)19(25)23-11-9-20(10-12-23)16(26-2)8-5-13-27-20/h3-4,6-7,16H,5,8-13H2,1-2H3
• InChIKey: WCDPVLYVKFLPRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-{5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1-methylquinoxalin-2-one
• 别名: 3-[(5-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]-1-methylquinoxalin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.99656874
• LogD (pH = 7.4): 0.99656886
• Log P: 0.99656886
• 摩尔折射率: 102.1008 cm^3
• 极化性: 38.455368 Å^3
• 极化表面积: 71.44 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: 0.51
• LOG S: -2.34
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2