(1R,9aR)-1-(bromomethyl)-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase编号: 194960
• 分子式: C11H21BrIN
• 平均质量: 374.09961
• 单一同位素质量: 372.99020968
• SMILES: [N+]12([C@@H]([C@H](CBr)CCC1)CCCC2)C.[I-]
• Canonical SMILES: BrC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C11H21BrN.HI/c1-13-7-3-2-6-11(13)10(9-12)5-4-8-13;/h10-11H,2-9H2,1H3;1H/q+1;/p-1/t10-,11+,13?;/m0./s1
• InChIKey: KRJYYLDHUICPED-DGKOSOBHSA-M

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-(bromomethyl)-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC传统名: (1R,9aR)-1-(bromomethyl)-5-methyl-octahydro-1H-quinolizin-5-ium iodide

登记号

• PubChem SID: 164250870
• PubChem CID: 44660076

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -1.7017298
• LogD (pH = 7.4): -1.7017298
• Log P: -1.7017298
• 摩尔折射率: 72.1919 cm^3
• 极化性: 23.631075 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: I-
• 简要说明: Isomers (3:2)
• 分类: Derivatives & analogs of Natural Compounds