(1R,9aR)-1-[(2H-1,3-benzodioxole-5-carbonyloxy)methyl]-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase编号: 184771
• 分子式: C19H26INO4
• 平均质量: 459.31851
• 单一同位素质量: 459.09065632
• SMILES: [N+]12([C@@H]([C@H](COC(=O)c3cc4c(OCO4)cc3)CCC1)CCCC2)C.[I-]
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C19H26NO4.HI/c1-20-9-3-2-6-16(20)15(5-4-10-20)12-22-19(21)14-7-8-17-18(11-14)24-13-23-17;/h7-8,11,15-16H,2-6,9-10,12-13H2,1H3;1H/q+1;/p-1/t15-,16+,20?;/m0./s1
• InChIKey: UBIPPYMUMQVVLF-GMURKARXSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164240681
• PubChem CID: 44655050

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1232835
• LogD (pH = 7.4): -1.1232835
• Log P: -1.1232835
• 摩尔折射率: 101.7463 cm^3
• 极化性: 35.643425 Å^3
• 极化表面积: 44.76 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: Rare Derivatives of Natural Compounds