(1R,9aR)-1-[(3,5-dimethoxybenzoyloxy)methyl]-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase编号: 187968
• 分子式: C20H30INO4
• 平均质量: 475.36097
• 单一同位素质量: 475.12195645
• SMILES: [N+]12([C@@H]([C@H](COC(=O)c3cc(cc(c3)OC)OC)CCC1)CCCC2)C.[I-]
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C20H30NO4.HI/c1-21-9-5-4-8-19(21)15(7-6-10-21)14-25-20(22)16-11-17(23-2)13-18(12-16)24-3;/h11-13,15,19H,4-10,14H2,1-3H3;1H/q+1;/p-1/t15-,19+,21?;/m0./s1
• InChIKey: OPDPHJVDJBPFIQ-JCNQFODGSA-M

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-[(3,5-dimethoxybenzoyloxy)methyl]-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC传统名: (1R,9aR)-1-[(3,5-dimethoxybenzoyloxy)methyl]-5-methyl-octahydro-1H-quinolizin-5-ium iodide

登记号

• PubChem SID: 164243878
• PubChem CID: 44655467

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0618596
• LogD (pH = 7.4): -1.0618596
• Log P: -1.0618596
• 摩尔折射率: 108.9058 cm^3
• 极化性: 38.208057 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 6
• 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