(1S,9aR)-1-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase编号: 188896
• 分子式: C19H25IN2O2
• 平均质量: 440.31847
• 单一同位素质量: 440.09607605
• SMILES: N1(C(=O)c2c(C1=O)cccc2)C[C@H]1[C@@H]2[N+](CCC1)(C)CCCC2.[I-]
• Canonical SMILES: O=C1N(C[C@@H]2CCC[N+]3([C@@H]2CCCC3)C)C(=O)c2c1cccc2.[I-]
• InChI: InChI=1S/C19H25N2O2.HI/c1-21-11-5-4-10-17(21)14(7-6-12-21)13-20-18(22)15-8-2-3-9-16(15)19(20)23;/h2-3,8-9,14,17H,4-7,10-13H2,1H3;1H/q+1;/p-1/t14-,17+,21?;/m0./s1
• InChIKey: WRONDZPMXOPNAS-KJEQFXQCSA-M

名称和登记号

名称

• IUPAC标准名: (1S,9aR)-1-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC传统名: (1S,9aR)-1-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-octahydro-1H-quinolizin-5-ium iodide

登记号

• PubChem SID: 164244806
• PubChem CID: 44654603

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.8061407
• LogD (pH = 7.4): -1.8061407
• Log P: -1.8061407
• 摩尔折射率: 102.1076 cm^3
• 极化性: 34.389694 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: I-
• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds