(1R,9aR)-1-{[(2-methylpyridin-3-yl)oxy]methyl}-octahydro-1H-quinolizine

• ChemBase编号: 765433
• 分子式: C16H24N2O
• 平均质量: 260.37456
• 单一同位素质量: 260.1888634
• SMILES: N12[C@@H]([C@H](COc3c(nccc3)C)CCC1)CCCC2
• Canonical SMILES: Cc1ncccc1OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C16H24N2O/c1-13-16(8-4-9-17-13)19-12-14-6-5-11-18-10-3-2-7-15(14)18/h4,8-9,14-15H,2-3,5-7,10-12H2,1H3/t14-,15+/m0/s1
• InChIKey: ZJFYCSILPSNACE-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-{[(2-methylpyridin-3-yl)oxy]methyl}-octahydro-1H-quinolizine
• IUPAC传统名: (1R,9aR)-1-{[(2-methylpyridin-3-yl)oxy]methyl}-octahydro-1H-quinolizine
• 别名: (1R,9aR)-1-{[(2-methylpyridin-3-yl)oxy]methyl}octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4424839
• LogD (pH = 7.4): 0.15399757
• Log P: 2.168369
• 摩尔折射率: 76.9383 cm^3
• 极化性: 30.364702 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -2.64
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3