3-(1-methylpyrrolidin-2-yl)-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]-1λ5-pyridin-1-ylium bromide hydrobromide

• ChemBase编号: 175118
• 分子式: C24H34Br2N2O9
• 平均质量: 654.34276
• 单一同位素质量: 652.06310468
• SMILES: c1c[n+](cc(c1)C1N(CCC1)C)[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C.[Br-].Br
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H]([n+]2cccc(c2)C2CCCN2C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C.Br.[Br-]
• InChI: InChI=1S/C24H33N2O9.2BrH/c1-14(27)31-13-20-21(32-15(2)28)22(33-16(3)29)23(34-17(4)30)24(35-20)26-11-6-8-18(12-26)19-9-7-10-25(19)5;;/h6,8,11-12,19-24H,7,9-10,13H2,1-5H3;2*1H/q+1;;/p-1/t19?,20-,21-,22+,23-,24-;;/m1../s1
• InChIKey: JSNZRJUVDFGAIP-UTYWQRFRSA-M

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpyrrolidin-2-yl)-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]-1λ^5-pyridin-1-ylium bromide hydrobromide
• IUPAC传统名: 3-(1-methylpyrrolidin-2-yl)-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]-1λ^5-pyridin-1-ylium bromide hydrobromide
• 别名: 1-(Glucosyl Tetraacetate)-3-(1-methyl-2-pyrrolidinyl)pyridinium Bromide Hydrobromide; Nicotine N-D-Glucoside 2,3,4,6-Tetraacetate Bromide Hydrobromide

登记号

• PubChem SID: 164231028
• PubChem CID: 71751011

理论计算性质

• Acid pKa: 18.296282
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -5.34244
• LogD (pH = 7.4): -3.7403388
• Log P: -3.4302943
• 摩尔折射率: 120.0785 cm^3
• 极化性: 48.62659 Å^3
• 极化表面积: 121.55 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Brown Solid

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - N424570

Glucosides of Nicotine (N412420).