methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(3R,5S)-1-methyl-2-oxo-5-(pyridin-3-yl)pyrrolidin-3-yl]oxy}oxane-2-carboxylate

• ChemBase编号: 170389
• 分子式: C17H22N2O8
• 平均质量: 382.36518
• 单一同位素质量: 382.13761567
• SMILES: [C@H]1(C[C@H](N(C1=O)C)c1cnccc1)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)OC)O)O)O
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](O[C@@H]2C[C@H](N(C2=O)C)c2cccnc2)[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C17H22N2O8/c1-19-9(8-4-3-5-18-7-8)6-10(15(19)23)26-17-13(22)11(20)12(21)14(27-17)16(24)25-2/h3-5,7,9-14,17,20-22H,6H2,1-2H3/t9-,10+,11-,12-,13+,14-,17+/m0/s1
• InChIKey: GZHFHRDHYAKPJY-UAPWGZBLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(3R,5S)-1-methyl-2-oxo-5-(pyridin-3-yl)pyrrolidin-3-yl]oxy}oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(3R,5S)-1-methyl-2-oxo-5-(pyridin-3-yl)pyrrolidin-3-yl]oxy}oxane-2-carboxylate
• 别名: trans-3'-Hydroxycotinine-O-β-D-glucuronide Methyl Ester

登记号

• PubChem SID: 164226299
• PubChem CID: 71748953

理论计算性质

• Acid pKa: 12.174725
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.106403
• LogD (pH = 7.4): -2.0388515
• Log P: -2.0378923
• 摩尔折射率: 87.7789 cm^3
• 极化性: 35.532665 Å^3
• 极化表面积: 138.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White to Pale Yellow Solid
• 熔点: 86-90°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - H924560

A Nicotine metabolite. Carcinogen.