(1S,9aR)-1-[2-(4-butoxybenzoyloxy)ethyl]-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase编号: 189284
• 分子式: C23H36INO3
• 平均质量: 501.44131
• 单一同位素质量: 501.17399202
• SMILES: [N+]12([C@@H]([C@H](CCOC(=O)c3ccc(cc3)OCCCC)CCC1)CCCC2)C.[I-]
• Canonical SMILES: CCCCOc1ccc(cc1)C(=O)OCC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C23H36NO3.HI/c1-3-4-17-26-21-12-10-20(11-13-21)23(25)27-18-14-19-8-7-16-24(2)15-6-5-9-22(19)24;/h10-13,19,22H,3-9,14-18H2,1-2H3;1H/q+1;/p-1/t19-,22+,24?;/m0./s1
• InChIKey: RJIWRWLPFDCPLU-WXHVVBKQSA-M

名称和登记号

名称

• IUPAC标准名: (1S,9aR)-1-[2-(4-butoxybenzoyloxy)ethyl]-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC传统名: (1S,9aR)-1-[2-(4-butoxybenzoyloxy)ethyl]-5-methyl-octahydro-1H-quinolizin-5-ium iodide

登记号

• PubChem SID: 164245194
• PubChem CID: 44659571

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8227227
• LogD (pH = 7.4): 0.8227227
• Log P: 0.8227227
• 摩尔折射率: 121.016 cm^3
• 极化性: 43.0541 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: I-
• 分类: Derivatives & analogs of Natural Compounds