(1S,9aS)-1-({[2-(3-bromo-4-methoxyphenyl)acetyl]oxy}methyl)-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase编号: 188045
• 分子式: C20H29BrINO3
• 平均质量: 538.25763
• 单一同位素质量: 537.03755379
• SMILES: [N+]12([C@H]([C@@H](COC(=O)Cc3cc(c(cc3)OC)Br)CCC1)CCCC2)C.[I-]
• Canonical SMILES: COc1ccc(cc1Br)CC(=O)OC[C@H]1CCC[N+]2([C@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C20H29BrNO3.HI/c1-22-10-4-3-7-18(22)16(6-5-11-22)14-25-20(23)13-15-8-9-19(24-2)17(21)12-15;/h8-9,12,16,18H,3-7,10-11,13-14H2,1-2H3;1H/q+1;/p-1/t16-,18+,22?;/m1./s1
• InChIKey: PUYXODDYSBQVTB-CEUBQAFJSA-M

名称和登记号

名称

• IUPAC标准名: (1S,9aS)-1-({[2-(3-bromo-4-methoxyphenyl)acetyl]oxy}methyl)-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC传统名: (1S,9aS)-1-({[2-(3-bromo-4-methoxyphenyl)acetyl]oxy}methyl)-5-methyl-octahydro-1H-quinolizin-5-ium iodide

登记号

• PubChem SID: 164243955
• PubChem CID: 44656830

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.3552703
• LogD (pH = 7.4): -0.3552703
• Log P: -0.3552703
• 摩尔折射率: 114.1168 cm^3
• 极化性: 40.306526 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 6
• 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