3-amino-1',5'-dimethyl-6a,7,8,9,10,11-hexahydro-5H-spiro[azepino[1,2-a]quinoline-6,3'-[1,5]diazinane]-2',4',6'-trione

• ChemBase编号: 202965
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C12(C(=O)N(C(=O)N(C1=O)C)C)C1N(c3c(C2)cc(cc3)N)CCCCC1
• Canonical SMILES: Nc1ccc2c(c1)CC1(C3N2CCCCC3)C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C19H24N4O3/c1-21-16(24)19(17(25)22(2)18(21)26)11-12-10-13(20)7-8-14(12)23-9-5-3-4-6-15(19)23/h7-8,10,15H,3-6,9,11,20H2,1-2H3
• InChIKey: PPWJIYKQAJPIBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1',5'-dimethyl-6a,7,8,9,10,11-hexahydro-5H-spiro[azepino[1,2-a]quinoline-6,3'-[1,5]diazinane]-2',4',6'-trione
• IUPAC传统名: 3-amino-1',5'-dimethyl-6a,7,8,9,10,11-hexahydro-5H-spiro[azepino[1,2-a]quinoline-6,3'-[1,5]diazinane]-2',4',6'-trione

登记号

• PubChem SID: 164258875
• PubChem CID: 3522165

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2087657
• LogD (pH = 7.4): 1.7129017
• Log P: 1.725308
• 摩尔折射率: 98.5953 cm^3
• 极化性: 36.88523 Å^3
• 极化表面积: 86.95 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