5-[2-(3,4-dimethoxyphenyl)ethyl]-1',6'-dimethyl-2',4'-dihydro-1'H-spiro[1,5-diazinane-3,3'-quinoline]-2,4,6-trione

• ChemBase编号: 205134
• 分子式: C24H27N3O5
• 平均质量: 437.48828
• 单一同位素质量: 437.19507098
• SMILES: C12(C(=O)N(C(=O)NC1=O)CCc1cc(c(cc1)OC)OC)CN(c1c(C2)cc(cc1)C)C
• Canonical SMILES: COc1ccc(cc1OC)CCN1C(=O)NC(=O)C2(C1=O)CN(C)c1c(C2)cc(cc1)C
• InChI: InChI=1S/C24H27N3O5/c1-15-5-7-18-17(11-15)13-24(14-26(18)2)21(28)25-23(30)27(22(24)29)10-9-16-6-8-19(31-3)20(12-16)32-4/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,25,28,30)
• InChIKey: MABODVGUOXUNNB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261044
• PubChem CID: 3641326

理论计算性质

• Acid pKa: 8.423044
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.180814
• LogD (pH = 7.4): 3.1481094
• Log P: 3.1870692
• 摩尔折射率: 119.9202 cm^3
• 极化性: 45.497307 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5
• 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