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

• ChemBase编号: 209135
• 分子式: C25H27N3O6
• 平均质量: 465.49838
• 单一同位素质量: 465.1899856
• SMILES: C12(C(=O)N(C(=O)NC1=O)CCc1cc(c(cc1)OC)OC)C1N(c3c(C2)cccc3)CCOC1
• Canonical SMILES: COc1ccc(cc1OC)CCN1C(=O)NC(=O)C2(C1=O)Cc1ccccc1N1C2COCC1
• InChI: InChI=1S/C25H27N3O6/c1-32-19-8-7-16(13-20(19)33-2)9-10-28-23(30)25(22(29)26-24(28)31)14-17-5-3-4-6-18(17)27-11-12-34-15-21(25)27/h3-8,13,21H,9-12,14-15H2,1-2H3,(H,26,29,31)
• InChIKey: VIVTYDAVBLUEPY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265045
• PubChem CID: 4835181

理论计算性质

• Acid pKa: 8.419231
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.5143974
• LogD (pH = 7.4): 2.4757087
• Log P: 2.5149143
• 摩尔折射率: 123.6237 cm^3
• 极化性: 47.408283 Å^3
• 极化表面积: 97.41 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