5-methyl-2',3',3'a,5'-tetrahydro-1'H-spiro[1,5-diazinane-3,4'-pyrrolo[1,2-a]quinoline]-2,4,6-trione

• ChemBase编号: 209895
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: C12(C(=O)N(C(=O)NC1=O)C)C1N(c3c(C2)cccc3)CCC1
• Canonical SMILES: O=C1NC(=O)C2(C(=O)N1C)Cc1ccccc1N1C2CCC1
• InChI: InChI=1S/C16H17N3O3/c1-18-14(21)16(13(20)17-15(18)22)9-10-5-2-3-6-11(10)19-8-4-7-12(16)19/h2-3,5-6,12H,4,7-9H2,1H3,(H,17,20,22)
• InChIKey: IGLDQCXWNWDXGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2',3',3'a,5'-tetrahydro-1'H-spiro[1,5-diazinane-3,4'-pyrrolo[1,2-a]quinoline]-2,4,6-trione
• IUPAC传统名: 5-methyl-2',3',3'a,5'-tetrahydro-1'H-spiro[1,5-diazinane-3,4'-pyrrolo[1,2-a]quinoline]-2,4,6-trione

登记号

• PubChem SID: 164265805
• PubChem CID: 4835981

理论计算性质

• 摩尔折射率: 79.7962 cm^3
• 极化性: 30.23042 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true
• Acid pKa: 8.427415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4397938
• LogD (pH = 7.4): 1.4028987
• Log P: 1.4414206

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds