3-(5-oxopyrrolidin-2-yl)pyridin-1-ium-1-olate

• ChemBase编号: 175595
• 分子式: C9H10N2O2
• 平均质量: 178.1879
• 单一同位素质量: 178.07422757
• SMILES: c1c[n+](cc(c1)C1CCC(=O)N1)[O-]
• Canonical SMILES: O=C1CCC(N1)c1ccc[n+](c1)[O-]
• InChI: InChI=1S/C9H10N2O2/c12-9-4-3-8(10-9)7-2-1-5-11(13)6-7/h1-2,5-6,8H,3-4H2,(H,10,12)
• InChIKey: QLOVMRAJVDCTAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-oxopyrrolidin-2-yl)pyridin-1-ium-1-olate
• IUPAC传统名: 3-(5-oxopyrrolidin-2-yl)pyridin-1-ium-1-olate
• 别名: 5-(1-Oxido-3-pyridinyl)-2-pyrrolidinone; (+/-)-5-(3-Pyridinyl)-2-pyrrolidinone N-Oxide; (R,S)-Norcotinine N-Oxide

登记号

• CAS号: 101708-63-8
• PubChem SID: 164231505
• PubChem CID: 23273682

理论计算性质

• Acid pKa: 13.253059
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2732067
• LogD (pH = 7.4): -1.2731991
• Log P: -1.2731985
• 摩尔折射率: 48.0733 cm^3
• 极化性: 17.764776 Å^3
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - N662010

A metabolite of Nicotine (N412420) in human blood plasma.

参考文献

• Castro, A., et al.: Rev. Immunoassay Technology, 1, 111 (1988)