8,9-dimethoxy-1H,2H,3H,5H,6H,10bH-pyrrolo[2,1-a]isoquinoline

• ChemBase编号: 165033
• 分子式: C14H19NO2
• 平均质量: 233.30616
• 单一同位素质量: 233.14157885
• SMILES: c12c(CCN3C1CCC3)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCN1C2CCC1
• InChI: InChI=1S/C14H19NO2/c1-16-13-8-10-5-7-15-6-3-4-12(15)11(10)9-14(13)17-2/h8-9,12H,3-7H2,1-2H3
• InChIKey: MVIOZTSBCZNBFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8,9-dimethoxy-1H,2H,3H,5H,6H,10bH-pyrrolo[2,1-a]isoquinoline
• IUPAC传统名: 8,9-dimethoxy-1H,2H,3H,5H,6H,10bH-pyrrolo[2,1-a]isoquinoline
• 别名: 2-Methylphenyl-d7 β-D-Glucopyranosiduronic Acid; o-Cresol-d7 β-D-Glucuronide

登记号

• PubChem SID: 162259166
• PubChem CID: 10263398

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1860975
• LogD (pH = 7.4): 0.30059198
• Log P: 2.104753
• 摩尔折射率: 68.0479 cm^3
• 极化性: 26.398834 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C782002

A labelled metabolite of o-Cresol.

参考文献

• Goerge, G., et al.: Xenobiotica, 17, 1293 (1987)