(1R,9aR)-1-[(4,6-dimethyl-2-oxo-2H-pyran-5-carbonyloxy)methyl]-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase编号: 188325
• 分子式: C19H28INO4
• 平均质量: 461.33439
• 单一同位素质量: 461.10630638
• SMILES: c1(c(oc(=O)cc1C)C)C(=O)OC[C@H]1[C@@H]2[N+](CCC1)(C)CCCC2.[I-]
• Canonical SMILES: O=c1cc(C)c(c(o1)C)C(=O)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C19H28NO4.HI/c1-13-11-17(21)24-14(2)18(13)19(22)23-12-15-7-6-10-20(3)9-5-4-8-16(15)20;/h11,15-16H,4-10,12H2,1-3H3;1H/q+1;/p-1/t15-,16+,20?;/m0./s1
• InChIKey: LRDHCYRBKKSZER-GMURKARXSA-M

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-[(4,6-dimethyl-2-oxo-2H-pyran-5-carbonyloxy)methyl]-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC传统名: (1R,9aR)-1-[(2,4-dimethyl-6-oxopyran-3-carbonyloxy)methyl]-5-methyl-octahydro-1H-quinolizin-5-ium iodide

登记号

• PubChem SID: 164244235
• PubChem CID: 44659330

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.7175021
• LogD (pH = 7.4): -1.7175021
• Log P: -1.7175021
• 摩尔折射率: 104.861 cm^3
• 极化性: 36.05912 Å^3
• 极化表面积: 52.6 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-
• 分类: Derivatives & analogs of Natural Compounds