3-methyl-7-[2-(2-oxo-1,2-dihydroquinoxalin-1-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 638945
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: n1(c(=O)cnc2c1cccc2)CC(=O)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)OC(=O)N(C2)C)Cn1c(=O)cnc2c1cccc2
• InChI: InChI=1S/C18H20N4O4/c1-20-11-18(26-17(20)25)7-4-8-21(12-18)16(24)10-22-14-6-3-2-5-13(14)19-9-15(22)23/h2-3,5-6,9H,4,7-8,10-12H2,1H3
• InChIKey: ZAQUKZWSORGQRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[2-(2-oxo-1,2-dihydroquinoxalin-1-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-[2-(2-oxoquinoxalin-1-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 1-[2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)-2-oxoethyl]quinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.238764
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3266604
• LogD (pH = 7.4): 0.32667002
• Log P: 0.32667014
• 摩尔折射率: 94.3267 cm^3
• 极化性: 35.33483 Å^3
• 极化表面积: 82.52 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: 0.52
• LOG S: -2.24
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 2