3-[1-(2H3)methyl-4,5-dihydro-1H-pyrrol-2-yl]pyridine

• ChemBase编号: 167640
• 分子式: C10H12N2
• 平均质量: 160.21568
• 单一同位素质量: 160.10004839
• SMILES: c1ccncc1C1=CCCN1C
• Canonical SMILES: CN1CCC=C1c1cccnc1
• InChI: InChI=1S/C10H12N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4-6,8H,3,7H2,1H3
• InChIKey: TVKHGXPZBZKXFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(^2H₃)methyl-4,5-dihydro-1H-pyrrol-2-yl]pyridine
• IUPAC传统名: 3-[1-(^2H₃)methyl-4,5-dihydropyrrol-2-yl]pyridine
• 别名: 3-(4,5-Dihydro-1-[(methyl-d3)-1H-pyrrol-2-yl)]pyridine; 3-[4,5-Dihydro-1-(methyl-d3)pyrrol-2-yl]pyridine; N-Methylmyosmine-d3; Dihydro Nicotyrine-d3

登记号

• PubChem SID: 162261773
• PubChem CID: 71316176

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.4257728
• LogD (pH = 7.4): 0.29965392
• Log P: 0.8302781
• 摩尔折射率: 51.1484 cm^3
• 极化性: 18.888004 Å^3
• 极化表面积: 16.13 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 - D449174

A labelled metabolite of Nicotine (N412420). Conversion of Nicotine into Nornicotine and N-Methylmyosmine by fungi.FOR SHIPMENT IN NORTH AMERICA ONLY.

参考文献

• Campain, J., et al.: Toxicol. Sci., 79, 1 (2004)
• Xun, L., et al.: J. Biol. Chem., 279, 6696 (2004)
• Wang, S., et al.: Microbiology, 153, 1556 (2004)