1,5-dimethyl-3'-phenyl-1',2',3',4',4'a,6'-hexahydrospiro[1,5-diazinane-3,5'-piperazino[1,2-a]quinoline]-2,4,6-trione

• ChemBase编号: 207253
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: C12(C(=O)N(C(=O)N(C1=O)C)C)C1N(c3c(C2)cccc3)CCN(C1)c1ccccc1
• Canonical SMILES: O=C1N(C)C(=O)C2(C(=O)N1C)Cc1ccccc1N1C2CN(CC1)c1ccccc1
• InChI: InChI=1S/C23H24N4O3/c1-24-20(28)23(21(29)25(2)22(24)30)14-16-8-6-7-11-18(16)27-13-12-26(15-19(23)27)17-9-4-3-5-10-17/h3-11,19H,12-15H2,1-2H3
• InChIKey: BHRIYKAFZQSQNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-3'-phenyl-1',2',3',4',4'a,6'-hexahydrospiro[1,5-diazinane-3,5'-piperazino[1,2-a]quinoline]-2,4,6-trione
• IUPAC传统名: 1,5-dimethyl-3'-phenyl-2',4',4'a,6'-tetrahydro-1'H-spiro[1,5-diazinane-3,5'-piperazino[1,2-a]quinoline]-2,4,6-trione

登记号

• PubChem SID: 164263163
• PubChem CID: 3743594

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9918346
• LogD (pH = 7.4): 2.9974666
• Log P: 2.9975388
• 摩尔折射率: 113.7005 cm^3
• 极化性: 42.773567 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 1
• 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