(1R,9aR)-5-methyl-1-[(4-propoxybenzoyloxy)methyl]-decahydroquinolizin-5-ium iodide

• ChemBase编号: 180626
• 分子式: C21H32INO3
• 平均质量: 473.38815
• 单一同位素质量: 473.14269189
• SMILES: [N+]12([C@@H]([C@H](COC(=O)c3ccc(cc3)OCCC)CCC1)CCCC2)C.[I-]
• Canonical SMILES: CCCOc1ccc(cc1)C(=O)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C21H32NO3.HI/c1-3-15-24-19-11-9-17(10-12-19)21(23)25-16-18-7-6-14-22(2)13-5-4-8-20(18)22;/h9-12,18,20H,3-8,13-16H2,1-2H3;1H/q+1;/p-1/t18-,20+,22?;/m0./s1
• InChIKey: AQZCMBYRNXEFHR-NIXOJOAJSA-M

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-5-methyl-1-[(4-propoxybenzoyloxy)methyl]-decahydroquinolizin-5-ium iodide
• IUPAC传统名: (1R,9aR)-5-methyl-1-[(4-propoxybenzoyloxy)methyl]-octahydro-1H-quinolizin-5-ium iodide

登记号

• PubChem SID: 164236536
• PubChem CID: 44657781

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.024857948
• LogD (pH = 7.4): -0.024857948
• Log P: -0.024857948
• 摩尔折射率: 111.7152 cm^3
• 极化性: 39.36858 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 7
• 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