5,16',18',18'-tetramethyl-2',4'-diazaspiro[1,5-diazinane-3,14'-pentacyclo[14.3.1.02,15.03,12.05,10]icosane]-3'(12'),4',6',8',10'-pentaene-2,4,6-trione

• ChemBase编号: 218212
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: C12(C(=O)N(C(=O)NC1=O)C)C1N(c3nc4c(cc3C2)cccc4)C2CC1(CC(C2)(C)C)C
• Canonical SMILES: O=C1NC(=O)C2(C(=O)N1C)Cc1cc3ccccc3nc1N1C2C2(C)CC1CC(C2)(C)C
• InChI: InChI=1S/C25H28N4O3/c1-23(2)11-16-12-24(3,13-23)19-25(20(30)27-22(32)28(4)21(25)31)10-15-9-14-7-5-6-8-17(14)26-18(15)29(16)19/h5-9,16,19H,10-13H2,1-4H3,(H,27,30,32)
• InChIKey: STYLTALLJCVUIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,16',18',18'-tetramethyl-2',4'-diazaspiro[1,5-diazinane-3,14'-pentacyclo[14.3.1.0^2,^1^5.0^3,^1^2.0^5,^1^0]icosane]-3'(12'),4',6',8',10'-pentaene-2,4,6-trione
• IUPAC传统名: 5,16',18',18'-tetramethyl-2',4'-diazaspiro[1,5-diazinane-3,14'-pentacyclo[14.3.1.0^2,^1^5.0^3,^1^2.0^5,^1^0]icosane]-3'(12'),4',6',8',10'-pentaene-2,4,6-trione

登记号

• PubChem SID: 164274122
• PubChem CID: 16408190

理论计算性质

• Acid pKa: 8.428231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6975286
• LogD (pH = 7.4): 3.9544427
• Log P: 3.998944
• 摩尔折射率: 119.065 cm^3
• 极化性: 47.112194 Å^3
• 极化表面积: 82.61 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: Rare Derivatives of Natural Compounds