(1R,9aR)-5-methyl-1-[(prop-2-enoyloxy)methyl]-decahydroquinolizin-5-ium iodide

• ChemBase编号: 189374
• 分子式: C14H24INO2
• 平均质量: 365.25033
• 单一同位素质量: 365.08517701
• SMILES: [N+]12([C@@H]([C@H](COC(=O)C=C)CCC1)CCCC2)C.[I-]
• Canonical SMILES: C=CC(=O)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C14H24NO2.HI/c1-3-14(16)17-11-12-7-6-10-15(2)9-5-4-8-13(12)15;/h3,12-13H,1,4-11H2,2H3;1H/q+1;/p-1/t12-,13+,15?;/m0./s1
• InChIKey: JAOHHDZYEBTUCV-CLAZPLJNSA-M

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-5-methyl-1-[(prop-2-enoyloxy)methyl]-decahydroquinolizin-5-ium iodide
• IUPAC传统名: (1R,9aR)-5-methyl-1-[(prop-2-enoyloxy)methyl]-octahydro-1H-quinolizin-5-ium iodide

登记号

• PubChem SID: 164245284
• PubChem CID: 44655886

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -1.8110651
• LogD (pH = 7.4): -1.8110651
• Log P: -1.8110651
• 摩尔折射率: 79.9566 cm^3
• 极化性: 27.04298 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 4
• 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: Derivatives & analogs of Natural Compounds