3-hydroxy-1-(iodomethyl)-3,8-dimethyl-5$l^{5},8-diazaspiro[4.5]decan-5-ylium iodide

• ChemBase编号: 82069
• 分子式: C11H22I2N2O
• 平均质量: 452.11412
• 单一同位素质量: 451.98215933
• SMILES: [N+]12(C(CC(C1)(O)C)CI)CCN(CC2)C.[I-]
• Canonical SMILES: ICC1CC(C[N+]21CCN(CC2)C)(C)O.[I-]
• InChI: InChI=1S/C11H22IN2O.HI/c1-11(15)7-10(8-12)14(9-11)5-3-13(2)4-6-14;/h10,15H,3-9H2,1-2H3;1H/q+1;/p-1
• InChIKey: DLACHOBYIFMIJV-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(iodomethyl)-3,8-dimethyl-5$l^{5},8-diazaspiro[4.5]decan-5-ylium iodide
• IUPAC传统名: 3-hydroxy-1-(iodomethyl)-3,8-dimethyl-5$l^{5},8-diazaspiro[4.5]decan-5-ylium iodide
• 别名: 3-hydroxy-1-(iodomethyl)-3,8-dimethyl-8-aza-5-azoniaspiro[4.5]decane iodide

登记号

• MDL号: MFCD00526276
• PubChem SID: 162069188
• PubChem CID: 2778061

理论计算性质

• Acid pKa: 13.180294
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -4.7312255
• LogD (pH = 7.4): -3.501764
• Log P: -3.4022486
• 摩尔折射率: 82.8486 cm^3
• 极化性: 28.121485 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true