3-(1-methyl-5-oxopyrrolidin-2-yl)-1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1λ5-pyridin-1-ylium chloride

• ChemBase编号: 164987
• 分子式: C16H23ClN2O6
• 平均质量: 374.81662
• 单一同位素质量: 374.12446415
• SMILES: c1c[n+](cc(c1)C1N(C(=O)CC1)C)[C@@H]1OC([C@H]([C@@H](C1O)O)O)CO.[Cl-]
• Canonical SMILES: OCC1O[C@@H]([n+]2cccc(c2)C2CCC(=O)N2C)C([C@H]([C@@H]1O)O)O.[Cl-]
• InChI: InChI=1S/C16H23N2O6.ClH/c1-17-10(4-5-12(17)20)9-3-2-6-18(7-9)16-15(23)14(22)13(21)11(8-19)24-16;/h2-3,6-7,10-11,13-16,19,21-23H,4-5,8H2,1H3;1H/q+1;/p-1/t10?,11?,13-,14+,15?,16-;/m1./s1
• InChIKey: OHPHDXYZMXGSGF-FWHHYKAJSA-M

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-5-oxopyrrolidin-2-yl)-1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1λ^5-pyridin-1-ylium chloride
• IUPAC传统名: 3-(1-methyl-5-oxopyrrolidin-2-yl)-1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1λ^5-pyridin-1-ylium chloride
• 别名: 1-Methyl-5-(3-pyridinyl)-2-pyrrolidinone-β-D-glucoside Chloride; Cotinine-N-D-glucoside Chloride

登记号

• PubChem SID: 162259120
• PubChem CID: 71314986

理论计算性质

• Acid pKa: 11.702742
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -6.1466956
• LogD (pH = 7.4): -6.146674
• Log P: -6.146696
• 摩尔折射率: 83.098 cm^3
• 极化性: 32.97293 Å^3
• 极化表面积: 114.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Pale Yellow Solid
• 熔点: >120°C (dec.)

安全信息

• 保存条件: Hygroscopic, Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - C725165

Glucoside of Cotinine. Carcinogen.