3-[hydroxy(2H2)methyl]-2,2,5,5-tetrakis(2H3)methyl-2,5-dihydro(2H,1-15N)-1H-pyrrol-1-ol

• ChemBase编号: 170893
• 分子式: C9H17NO2
• 平均质量: 172.2301889
• 单一同位素质量: 172.12296368
• SMILES: C1(=CC([15N](C1(C)C)O)(C)C)CO
• Canonical SMILES: OCC1=CC([15N](C1(C)C)O)(C)C
• InChI: InChI=1S/C9H17NO2/c1-8(2)5-7(6-11)9(3,4)10(8)12/h5,11-12H,6H2,1-4H3/i10+1
• InChIKey: FSOVQIPUADDCNW-DETAZLGJSA-N

名称和登记号

名称

• IUPAC标准名: 3-[hydroxy(^2H₂)methyl]-2,2,5,5-tetrakis(^2H₃)methyl-2,5-dihydro(^2H,1-^1^5N)-1H-pyrrol-1-ol
• IUPAC传统名: 3-[hydroxy(^2H₂)methyl]-2,2,5,5-tetrakis(^2H₃)methyl(^2H,1-^1^5N)pyrrol-1-ol
• 别名: 2,5-dihydro-3-(hydroxymethyl)-2,2,5,5-tetramethyl-1H-Pyrrol-1-yloxy-15N, d15; 3-Hydroxymethyl-2,2,5,5-tetramethyl-3-pyrrolin-1-yloxy-15N, d15; 3-Hydroxymethyl-2,2,5,5-tetramethylpyrrolin-1-oxyl-15N, d15; 3-Hydroxymethyl-2,2,5,5-tetramethylpyrroline-N-oxyl-15N, d15; 3-Hydroxymethyl-(1-oxy-2,2,5,5-tetramethylpyrroline)-15N, d15

登记号

• PubChem SID: 164226803
• PubChem CID: 71749181

理论计算性质

• Acid pKa: 14.595341
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.13779157
• LogD (pH = 7.4): 0.13785714
• Log P: 0.137858
• 摩尔折射率: 48.9783 cm^3
• 极化性: 19.101658 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Yellow Solid