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

• ChemBase编号: 188768
• 分子式: C16H24INO2S
• 平均质量: 421.33673
• 单一同位素质量: 421.05724801
• SMILES: [N+]12([C@@H]([C@H](COC(=O)c3sccc3)CCC1)CCCC2)C.[I-]
• Canonical SMILES: O=C(c1cccs1)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C16H24NO2S.HI/c1-17-9-3-2-7-14(17)13(6-4-10-17)12-19-16(18)15-8-5-11-20-15;/h5,8,11,13-14H,2-4,6-7,9-10,12H2,1H3;1H/q+1;/p-1/t13-,14+,17?;/m0./s1
• InChIKey: LWLXWEHJKMPHLA-KZEZBTAOSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164244678
• PubChem CID: 44656748

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -0.8336357
• LogD (pH = 7.4): -0.8336357
• Log P: -0.8336357
• 摩尔折射率: 92.8693 cm^3
• 极化性: 31.848598 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-
• 分类: Derivatives & analogs of Natural Compounds