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

• ChemBase编号: 204778
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: C12(C(=O)N(C(=O)NC1=O)CCc1ccc(cc1)OC)CN(c1c(C2)cc(cc1)C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(=O)C2(C1=O)CN(C)c1c(C2)cc(cc1)C
• InChI: InChI=1S/C23H25N3O4/c1-15-4-9-19-17(12-15)13-23(14-25(19)2)20(27)24-22(29)26(21(23)28)11-10-16-5-7-18(30-3)8-6-16/h4-9,12H,10-11,13-14H2,1-3H3,(H,24,27,29)
• InChIKey: DPCPYMLDTQVWIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-methoxyphenyl)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-(4-methoxyphenyl)ethyl]-1',6'-dimethyl-2',4'-dihydrospiro[1,5-diazinane-3,3'-quinoline]-2,4,6-trione

登记号

• PubChem SID: 164260688
• PubChem CID: 3843054

理论计算性质

• Acid pKa: 8.423044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3384852
• LogD (pH = 7.4): 3.3057806
• Log P: 3.3447404
• 摩尔折射率: 113.457 cm^3
• 极化性: 42.962234 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds