1,5-dimethyl-1',2',3',4',4'a,6'-hexahydro-12',13a'-diazaspiro[1,5-diazinane-3,5'-tetraphene]-2,4,6-trione

• ChemBase编号: 217833
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: C12(C(=O)N(C(=O)N(C1=O)C)C)C1N(c3nc4c(cc3C2)cccc4)CCCC1
• Canonical SMILES: O=C1N(C)C(=O)C2(C(=O)N1C)Cc1cc3ccccc3nc1N1C2CCCC1
• InChI: InChI=1S/C21H22N4O3/c1-23-18(26)21(19(27)24(2)20(23)28)12-14-11-13-7-3-4-8-15(13)22-17(14)25-10-6-5-9-16(21)25/h3-4,7-8,11,16H,5-6,9-10,12H2,1-2H3
• InChIKey: WVTXYMVWWCAJKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-1',2',3',4',4'a,6'-hexahydro-12',13a'-diazaspiro[1,5-diazinane-3,5'-tetraphene]-2,4,6-trione
• IUPAC传统名: 1,5-dimethyl-1',2',3',4',4'a,6'-hexahydro-12',13a'-diazaspiro[1,5-diazinane-3,5'-tetraphene]-2,4,6-trione

登记号

• PubChem SID: 164273743
• PubChem CID: 12000302

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5408313
• LogD (pH = 7.4): 2.8557444
• Log P: 2.8617773
• 摩尔折射率: 103.5287 cm^3
• 极化性: 40.477745 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 0
• 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