2-azaspiro[4.5]decan-3-one

• ChemBase编号: 58134
• 分子式: C9H15NO
• 平均质量: 153.2215
• 单一同位素质量: 153.11536411
• SMILES: C12(CCCCC1)CNC(=O)C2
• Canonical SMILES: O=C1NCC2(C1)CCCCC2
• InChI: InChI=1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11)
• InChIKey: JAWPQJDOQPSNIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-azaspiro[4.5]decan-3-one
• IUPAC传统名: 2-azaspiro[4.5]decan-3-one
• 别名: 3,3-环戊烷戊二酰亚胺; 4,4-五亚甲基-2-吡咯烷酮; 2-Azaspiro[4.5]decan-3-one; 3-Azaspiro[4.5]decan-2-one; 4,4-Pentamethylene-2-pyrrolidinone; 3-Azaspiro-[4,5]decan-3-one; Gabapentin Lactam; Gabapentin Related Compound A

登记号

• CAS号: 64744-50-9
• MDL号: MFCD00177938
• PubChem SID: 24879350; 162062897
• PubChem CID: 47457

理论计算性质

• Acid pKa: 14.92189
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.0333444
• LogD (pH = 7.4): 1.0333445
• Log P: 1.0333445
• 摩尔折射率: 43.1284 cm^3
• 极化性: 17.056831 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dimethyl Sulfoxide
• 外观: Off-White to White Solid
• 熔点: 84-89 °C(lit.); 89 - 91°C; 89-90°C
• 疏水性(logP): 1.018

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: IRRITANT
• RTECS编号: CM0120000
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95%; 96%; 98%
• Empirical Formula (Hill Notation): C9H15NO

详细说明

Sigma Aldrich - 553743

包装
25 g in glass bottle

Toronto Research Chemicals - G117275

Gabapentin Lactam reduces protein aggregates and improves motor performance in a transgenic mouse model of Huntington’s disease. It opens mitochondrial ATP-dependent potassium channels.

参考文献

• Zucker, B.,et al.: Naunyn Schmiedebergs Arch. Pharmacol., 370, 131 (2004)