(1R,9aR)-1-[(benzoyloxy)methyl]-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase编号: 189652
• 分子式: C18H26INO2
• 平均质量: 415.30901
• 单一同位素质量: 415.10082708
• SMILES: [N+]12([C@@H]([C@H](COC(=O)c3ccccc3)CCC1)CCCC2)C.[I-]
• Canonical SMILES: O=C(c1ccccc1)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C18H26NO2.HI/c1-19-12-6-5-11-17(19)16(10-7-13-19)14-21-18(20)15-8-3-2-4-9-15;/h2-4,8-9,16-17H,5-7,10-14H2,1H3;1H/q+1;/p-1/t16-,17+,19?;/m0./s1
• InChIKey: NTNSNJVSHYMOQM-UEFNNVCESA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164245562
• PubChem CID: 44657731

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -0.746517
• LogD (pH = 7.4): -0.746517
• Log P: -0.746517
• 摩尔折射率: 95.9794 cm^3
• 极化性: 33.171738 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