(1R,9aR)-5-methyl-1-({[1-(4-methylmorpholin-4-ium-4-yl)propan-2-yl]oxy}methyl)-decahydroquinolizin-5-ium diiodide

• ChemBase编号: 189746
• 分子式: C19H38I2N2O2
• 平均质量: 580.32616
• 单一同位素质量: 580.10227447
• SMILES: [N+]12([C@@H]([C@H](COC(C[N+]3(CCOCC3)C)C)CCC1)CCCC2)C.[I-].[I-]
• Canonical SMILES: CC(C[N+]1(C)CCOCC1)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-].[I-]
• InChI: InChI=1S/C19H38N2O2.2HI/c1-17(15-20(2)11-13-22-14-12-20)23-16-18-7-6-10-21(3)9-5-4-8-19(18)21;;/h17-19H,4-16H2,1-3H3;2*1H/q+2;;/p-2/t17?,18-,19+,21?;;/m0../s1
• InChIKey: JPZNIRNOFPVMCV-QVWKYUCVSA-L

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-5-methyl-1-({[1-(4-methylmorpholin-4-ium-4-yl)propan-2-yl]oxy}methyl)-decahydroquinolizin-5-ium diiodide
• IUPAC传统名: (1R,9aR)-5-methyl-1-({[1-(4-methylmorpholin-4-ium-4-yl)propan-2-yl]oxy}methyl)-octahydro-1H-quinolizin-5-ium diiodide

登记号

• PubChem SID: 164245656
• PubChem CID: 44658458

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -6.5443077
• LogD (pH = 7.4): -6.5443077
• Log P: -6.5443077
• 摩尔折射率: 118.3346 cm^3
• 极化性: 37.848 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 2 I-
• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds