(1S,9aS)-5-methyl-1-({[2-(naphthalen-1-yl)acetyl]oxy}methyl)-decahydroquinolizin-5-ium iodide

• ChemBase编号: 188072
• 分子式: C23H30INO2
• 平均质量: 479.39427
• 单一同位素质量: 479.13212721
• SMILES: [N+]12([C@H]([C@@H](COC(=O)Cc3c4c(ccc3)cccc4)CCC1)CCCC2)C.[I-]
• Canonical SMILES: O=C(Cc1cccc2c1cccc2)OC[C@H]1CCC[N+]2([C@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C23H30NO2.HI/c1-24-14-5-4-13-22(24)20(11-7-15-24)17-26-23(25)16-19-10-6-9-18-8-2-3-12-21(18)19;/h2-3,6,8-10,12,20,22H,4-5,7,11,13-17H2,1H3;1H/q+1;/p-1/t20-,22+,24?;/m1./s1
• InChIKey: CBXJAEAMQVYDCS-AFOVSXNWSA-M

名称和登记号

名称

• IUPAC标准名: (1S,9aS)-5-methyl-1-({[2-(naphthalen-1-yl)acetyl]oxy}methyl)-decahydroquinolizin-5-ium iodide
• IUPAC传统名: (1S,9aS)-5-methyl-1-({[2-(naphthalen-1-yl)acetyl]oxy}methyl)-octahydro-1H-quinolizin-5-ium iodide

登记号

• PubChem SID: 164243982
• PubChem CID: 44659280

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.023125106
• LogD (pH = 7.4): 0.023125106
• Log P: 0.023125106
• 摩尔折射率: 116.481 cm^3
• 极化性: 42.594402 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 5
• 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: Rare Derivatives of Natural Compounds