2-hydroxy-4-methyl-2-(naphthalen-2-yl)-3-oxa-6$l^{5}-azaspiro[5.5]undecan-6-ylium bromide

• ChemBase编号: 84073
• 分子式: C20H26BrNO2
• 平均质量: 392.32994
• 单一同位素质量: 391.11469108
• SMILES: [N+]12(CC(c3cc4c(cc3)cccc4)(OC(C1)C)O)CCCCC2.[Br-]
• Canonical SMILES: CC1C[N+]2(CCCCC2)CC(O1)(O)c1ccc2c(c1)cccc2.[Br-]
• InChI: InChI=1S/C20H26NO2.BrH/c1-16-14-21(11-5-2-6-12-21)15-20(22,23-16)19-10-9-17-7-3-4-8-18(17)13-19;/h3-4,7-10,13,16,22H,2,5-6,11-12,14-15H2,1H3;1H/q+1;/p-1
• InChIKey: BDQZRMDGOFZHRG-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-methyl-2-(naphthalen-2-yl)-3-oxa-6$l^{5}-azaspiro[5.5]undecan-6-ylium bromide
• IUPAC传统名: 2-hydroxy-4-methyl-2-(naphthalen-2-yl)-3-oxa-6$l^{5}-azaspiro[5.5]undecan-6-ylium bromide
• 别名: 2-hydroxy-4-methyl-2-(2-naphthyl)-3-oxa-6-azoniaspiro[5.5]undecane bromide

登记号

• MDL号: MFCD00239116
• PubChem SID: 162071189
• PubChem CID: 2781400

理论计算性质

• Acid pKa: 9.62656
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.33907777
• LogD (pH = 7.4): -0.293569
• Log P: -0.33969355
• 摩尔折射率: 103.7373 cm^3
• 极化性: 37.59739 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true