(1R,9aR)-1-[(2-bromo-1-methylcyclopropanecarbonyloxy)methyl]-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase编号: 188197
• 分子式: C16H27BrINO2
• 平均质量: 472.19955
• 单一同位素质量: 471.02698911
• SMILES: C1(CC1Br)(C(=O)OC[C@H]1[C@@H]2[N+](CCC1)(C)CCCC2)C.[I-]
• Canonical SMILES: BrC1CC1(C)C(=O)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C16H27BrNO2.HI/c1-16(10-14(16)17)15(19)20-11-12-6-5-9-18(2)8-4-3-7-13(12)18;/h12-14H,3-11H2,1-2H3;1H/q+1;/p-1/t12-,13+,14?,16?,18?;/m0./s1
• InChIKey: BAXHSVROFIHOLC-VSXDSNLISA-M

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-[(2-bromo-1-methylcyclopropanecarbonyloxy)methyl]-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC传统名: (1R,9aR)-1-[(2-bromo-1-methylcyclopropanecarbonyloxy)methyl]-5-methyl-octahydro-1H-quinolizin-5-ium iodide

登记号

• PubChem SID: 164244107
• PubChem CID: 44658235

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -1.1556048
• LogD (pH = 7.4): -1.1556048
• Log P: -1.1556048
• 摩尔折射率: 94.7591 cm^3
• 极化性: 32.9297 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-
• 简要说明: 2 Isomers(1:1)
• 分类: Derivatives & analogs of Natural Compounds