N-{4',6',7',8',9',10'-hexahydro-3'H-1',11'-dioxaspiro[cyclohexane-1,2'-tetraphene]-10'-ylidene}hydroxylamine

• ChemBase编号: 60047
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: c12c3c(o/c(=N/O)/c1CCCC2)cc1OC2(CCc1c3)CCCCC2
• Canonical SMILES: O/N=c\1/oc2cc3OC4(CCCCC4)CCc3cc2c2c1CCCC2
• InChI: InChI=1S/C21H25NO3/c23-22-20-16-7-3-2-6-15(16)17-12-14-8-11-21(9-4-1-5-10-21)25-18(14)13-19(17)24-20/h12-13,23H,1-11H2/b22-20+
• InChIKey: MTPNKJNLYOJGGR-LSDHQDQOSA-N

名称和登记号

名称

• IUPAC标准名: N-{4',6',7',8',9',10'-hexahydro-3'H-1',11'-dioxaspiro[cyclohexane-1,2'-tetraphene]-10'-ylidene}hydroxylamine
• IUPAC传统名: N-{3',4',6',7',8',9'-hexahydro-1',11'-dioxaspiro[cyclohexane-1,2'-tetraphene]-10'-ylidene}hydroxylamine
• 别名: (5E)-1,2,3,4,10,11-Hexahydro-5H-spiro[benzo[c]-pyrano[3,2-g]chromene-9,1'-cyclohexan]-5-one oxime

登记号

• MDL号: MFCD09845298
• PubChem SID: 162025788
• PubChem CID: 17590923

理论计算性质

• Acid pKa: 8.599898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.146011
• LogD (pH = 7.4): 5.119891
• Log P: 5.146354
• 摩尔折射率: 96.6868 cm^3
• 极化性: 37.55371 Å^3
• 极化表面积: 51.05 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false