3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-8-ium-8-olate dihydrate

• ChemBase编号: 112107
• 分子式: C8H19NO4
• 平均质量: 193.24076
• 单一同位素质量: 193.13140809
• SMILES: O.O.C[N+]1([O-])C2CCC1CC(O)C2
• Canonical SMILES: OC1CC2CCC(C1)[N+]2([O-])C.O.O
• InChI: InChI=1S/C8H15NO2.2H2O/c1-9(11)6-2-3-7(9)5-8(10)4-6;;/h6-8,10H,2-5H2,1H3;2*1H2
• InChIKey: JEEXHVTUKXUSSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-8-ium-8-olate dihydrate
• IUPAC传统名: 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-8-ium-8-olate dihydrate
• 别名: TROPINE-N-OXIDE

登记号

• CAS号: 35772-43-1
• EC号: 252-720-1
• PubChem SID: 162097369
• PubChem CID: 2723879

理论计算性质

• Acid pKa: 15.124963
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0908995
• LogD (pH = 7.4): -1.0908155
• Log P: -1.0908145
• 摩尔折射率: 42.6387 cm^3
• 极化性: 16.313395 Å^3
• 极化表面积: 47.11 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05222577

MP Biomedicals Rare Chemical collection