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

• ChemBase编号: 175495
• 分子式: C17H25N3O8
• 平均质量: 399.3957
• 单一同位素质量: 399.16416478
• SMILES: [n+]1(C2O[C@H]([C@H]([C@@H]([C@@H]2O)O)O)CO)cc(ccc1)C1CN(CC1)N=O.O=C(C)[O-]
• Canonical SMILES: [O-]C(=O)C.OC[C@@H]1OC([n+]2cccc(c2)C2CCN(C2)N=O)[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C15H22N3O6.C2H4O2/c19-8-11-12(20)13(21)14(22)15(24-11)17-4-1-2-9(6-17)10-3-5-18(7-10)16-23;1-2(3)4/h1-2,4,6,10-15,19-22H,3,5,7-8H2;1H3,(H,3,4)/q+1;/p-1/t10?,11-,12-,13+,14-,15?;/m1./s1
• InChIKey: LGRFNFXTFMAHEM-ALKVKIPBSA-M

名称和登记号

名称

• IUPAC标准名: 3-(1-nitrosopyrrolidin-3-yl)-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1λ^5-pyridin-1-ylium acetate
• IUPAC传统名: 3-(1-nitrosopyrrolidin-3-yl)-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1λ^5-pyridin-1-ylium acetate
• 别名: NNN-N-D-Glucoside Acetate Salt (Mixture Of Diastereomers); N'-Nitrosonornicotine N-D-Glucoside, Acetate Salt (Mixture Of Diastereomers)

登记号

• PubChem SID: 164231405
• PubChem CID: 71751139

理论计算性质

• Acid pKa: 11.702742
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -5.6322775
• LogD (pH = 7.4): -5.631799
• Log P: -5.631815
• 摩尔折射率: 83.8187 cm^3
• 极化性: 32.360435 Å^3
• 极化表面积: 126.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: White Solid
• 熔点: 87-89°C