(1S)-5-methyl-1-{[4-(2-methylpropoxy)benzoyloxy]methyl}-decahydroquinolizin-5-ium iodide

• ChemBase编号: 184867
• 分子式: C22H34INO3
• 平均质量: 487.41473
• 单一同位素质量: 487.15834195
• SMILES: [N+]12(C([C@@H](COC(=O)c3ccc(OCC(C)C)cc3)CCC1)CCCC2)C.[I-]
• Canonical SMILES: CC(COc1ccc(cc1)C(=O)OC[C@H]1CCC[N+]2(C1CCCC2)C)C.[I-]
• InChI: InChI=1S/C22H34NO3.HI/c1-17(2)15-25-20-11-9-18(10-12-20)22(24)26-16-19-7-6-14-23(3)13-5-4-8-21(19)23;/h9-12,17,19,21H,4-8,13-16H2,1-3H3;1H/q+1;/p-1/t19-,21?,23?;/m1./s1
• InChIKey: ZDXUEHVUONIDSH-QDXAHCSKSA-M

名称和登记号

名称

• IUPAC标准名: (1S)-5-methyl-1-{[4-(2-methylpropoxy)benzoyloxy]methyl}-decahydroquinolizin-5-ium iodide
• IUPAC传统名: (1S)-5-methyl-1-{[4-(2-methylpropoxy)benzoyloxy]methyl}-octahydro-1H-quinolizin-5-ium iodide

登记号

• PubChem SID: 164240777
• PubChem CID: 52993403

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.3401149
• LogD (pH = 7.4): 0.3401149
• Log P: 0.3401149
• 摩尔折射率: 116.1868 cm^3
• 极化性: 41.21115 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 7
• 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