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

• ChemBase编号: 494139
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1(c(=O)cnc2c1cccc2)CC(=O)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)Cn1c(=O)cnc2c1cccc2
• InChI: InChI=1S/C19H22N4O4/c1-21-13-19(27-18(21)26)7-4-9-22(10-8-19)17(25)12-23-15-6-3-2-5-14(15)20-11-16(23)24/h2-3,5-6,11H,4,7-10,12-13H2,1H3
• InChIKey: LTINRMUPTHNSIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.267065
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38662013
• LogD (pH = 7.4): 0.38662976
• Log P: 0.38662988
• 摩尔折射率: 99.1921 cm^3
• 极化性: 37.164948 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: 0.78
• LOG S: -2.57
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 2