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

• ChemBase编号: 183631
• 分子式: C11H22INO
• 平均质量: 311.20295
• 单一同位素质量: 311.07461233
• SMILES: [N+]12([C@@H]([C@H](CO)CCC1)CCCC2)C.[I-]
• Canonical SMILES: OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C11H22NO.HI/c1-12-7-3-2-6-11(12)10(9-13)5-4-8-12;/h10-11,13H,2-9H2,1H3;1H/q+1;/p-1/t10-,11+,12?;/m0./s1
• InChIKey: TZECQZQABZTCMW-FWEAZORWSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164239541
• PubChem CID: 15381827

理论计算性质

• Acid pKa: 15.275897
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -3.241817
• LogD (pH = 7.4): -3.2418168
• Log P: -3.241817
• 摩尔折射率: 66.1574 cm^3
• 极化性: 21.614853 Å^3
• 极化表面积: 20.23 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-
• 分类: Rare Derivatives of Natural Compounds