3-methyl-1-(2-{9-oxa-2-azaspiro[5.5]undecan-2-yl}-2-oxoethyl)-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 859481
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N1CC2(CCC1)CCOCC2
• Canonical SMILES: O=C(N1CCCC2(C1)CCOCC2)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C20H25N3O3/c1-15-19(25)23(17-6-3-2-5-16(17)21-15)13-18(24)22-10-4-7-20(14-22)8-11-26-12-9-20/h2-3,5-6H,4,7-14H2,1H3
• InChIKey: CLIKITLQHDNRCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-{9-oxa-2-azaspiro[5.5]undecan-2-yl}-2-oxoethyl)-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-methyl-1-(2-{9-oxa-2-azaspiro[5.5]undecan-2-yl}-2-oxoethyl)quinoxalin-2-one
• 别名: 3-methyl-1-[2-(9-oxa-2-azaspiro[5.5]undec-2-yl)-2-oxoethyl]quinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.262217
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.98222166
• LogD (pH = 7.4): 0.98223746
• Log P: 0.98223764
• 摩尔折射率: 100.3317 cm^3
• 极化性: 37.74053 Å^3
• 极化表面积: 62.21 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: 4
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.69
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 2