9'-ethyl-3',5',9'-triazaspiro[cyclohexane-1,4'-tricyclo[5.3.3.01,6]tridecan]-5'-en-2'-one

• ChemBase编号: 185348
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: C123C(=NC4(NC1=O)CCCCC4)C(CN(C2)CC)CCC3
• Canonical SMILES: CCN1CC2CCCC3(C1)C2=NC1(NC3=O)CCCCC1
• InChI: InChI=1S/C17H27N3O/c1-2-20-11-13-7-6-8-16(12-20)14(13)18-17(19-15(16)21)9-4-3-5-10-17/h13H,2-12H2,1H3,(H,19,21)
• InChIKey: ICFQVBLKMFUCBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9'-ethyl-3',5',9'-triazaspiro[cyclohexane-1,4'-tricyclo[5.3.3.0^1,^6]tridecan]-5'-en-2'-one
• IUPAC传统名: 9'-ethyl-3',5',9'-triazaspiro[cyclohexane-1,4'-tricyclo[5.3.3.0^1,^6]tridecan]-5'-en-2'-one

登记号

• PubChem SID: 164241258
• PubChem CID: 618900

理论计算性质

• Acid pKa: 11.207383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4852216
• LogD (pH = 7.4): 1.1481109
• Log P: 2.6682947
• 摩尔折射率: 83.4918 cm^3
• 极化性: 32.586308 Å^3
• 极化表面积: 44.7 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