1-[(2R,3R,4S)-6-carboxylato-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]-3-[(2S)-1-(2H3)methylpyrrolidin-2-yl]-1λ5-pyridin-1-ylium

• ChemBase编号: 175113
• 分子式: C16H20N2O5
• 平均质量: 320.3404
• 单一同位素质量: 320.13722175
• SMILES: [C@H]1(OC(=C[C@@H]([C@@H]1O)O)C(=O)[O-])[n+]1cccc(c1)[C@@H]1CCCN1C
• Canonical SMILES: O[C@H]1C=C(O[C@H]([C@H]1O)[n+]1cccc(c1)[C@@H]1CCCN1C)C(=O)[O-]
• InChI: InChI=1S/C16H20N2O5/c1-17-6-3-5-11(17)10-4-2-7-18(9-10)15-14(20)12(19)8-13(23-15)16(21)22/h2,4,7-9,11-12,14-15,19-20H,3,5-6H2,1H3/t11-,12-,14+,15+/m0/s1
• InChIKey: IBRSYETXOXCCLW-DDHJSBNISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,4S)-6-carboxylato-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]-3-[(2S)-1-(^2H₃)methylpyrrolidin-2-yl]-1λ^5-pyridin-1-ylium
• IUPAC传统名: 1-[(2R,3R,4S)-6-carboxylato-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]-3-[(2S)-1-(^2H₃)methylpyrrolidin-2-yl]-1λ^5-pyridin-1-ylium
• 别名: Nicotine-d3 N-(4-Deoxy-4,5-didehydro)-β-D-glucuronide

登记号

• PubChem SID: 164231023
• PubChem CID: 71751006

理论计算性质

• Acid pKa: 2.705696
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.1874833
• LogD (pH = 7.4): -4.673654
• Log P: -6.5240884
• 摩尔折射率: 94.538 cm^3
• 极化性: 32.138268 Å^3
• 极化表面积: 96.94 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: 64-66°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - N414255

Labelled Nicotine N-(4-Deoxy-4,5-didehydro)-β-D-glucuronide (N414250). Nicotine-N-(4-deoxy-4,5-didehydro)-β-D-glucuronide is a possible metabolite of Nicotine (N412420).