1',5,6'-trimethyl-2',4'-dihydro-1'H-spiro[1,5-diazinane-3,3'-quinoline]-2,4,6-trione

• ChemBase编号: 206314
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: C12(C(=O)N(C(=O)NC1=O)C)CN(c1c(C2)cc(cc1)C)C
• Canonical SMILES: Cc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(C1=O)C
• InChI: InChI=1S/C15H17N3O3/c1-9-4-5-11-10(6-9)7-15(8-17(11)2)12(19)16-14(21)18(3)13(15)20/h4-6H,7-8H2,1-3H3,(H,16,19,21)
• InChIKey: ZMGIRVCMSQMNQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1',5,6'-trimethyl-2',4'-dihydro-1'H-spiro[1,5-diazinane-3,3'-quinoline]-2,4,6-trione
• IUPAC传统名: 1',5,6'-trimethyl-2',4'-dihydrospiro[1,5-diazinane-3,3'-quinoline]-2,4,6-trione

登记号

• PubChem SID: 164262224
• PubChem CID: 4978855

理论计算性质

• Acid pKa: 8.430341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4830308
• LogD (pH = 7.4): 1.450937
• Log P: 1.4892774
• 摩尔折射率: 77.6262 cm^3
• 极化性: 29.039444 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds