5-[2-(3,4-dimethoxyphenyl)ethyl]-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: 209587
• 分子式: C25H27N3O5
• 平均质量: 449.49898
• 单一同位素质量: 449.19507098
• SMILES: C12(C(=O)N(C(=O)NC1=O)CCc1cc(c(cc1)OC)OC)C1N(c3c(C2)cccc3)CCC1
• Canonical SMILES: COc1ccc(cc1OC)CCN1C(=O)NC(=O)C2(C1=O)Cc1ccccc1N1C2CCC1
• InChI: InChI=1S/C25H27N3O5/c1-32-19-10-9-16(14-20(19)33-2)11-13-28-23(30)25(22(29)26-24(28)31)15-17-6-3-4-7-18(17)27-12-5-8-21(25)27/h3-4,6-7,9-10,14,21H,5,8,11-13,15H2,1-2H3,(H,26,29,31)
• InChIKey: PWMQBAAJQGLVMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3,4-dimethoxyphenyl)ethyl]-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-[2-(3,4-dimethoxyphenyl)ethyl]-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: 164265497
• PubChem CID: 4835659

理论计算性质

• Acid pKa: 8.420118
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.137577
• LogD (pH = 7.4): 3.1000674
• Log P: 3.1392124
• 摩尔折射率: 122.0902 cm^3
• 极化性: 46.688656 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

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