(1S,9aR)-5-methyl-1-{[(2-nitrophenyl)amino]methyl}-decahydroquinolizin-5-ium iodide

• ChemBase编号: 200865
• 分子式: C17H26IN3O2
• 平均质量: 431.31171
• 单一同位素质量: 431.10697509
• SMILES: [N+](=O)(c1c(NC[C@H]2[C@@H]3[N+](CCC2)(C)CCCC3)cccc1)[O-].[I-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1NC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C17H26N3O2.HI/c1-20-11-5-4-10-17(20)14(7-6-12-20)13-18-15-8-2-3-9-16(15)19(21)22;/h2-3,8-9,14,17-18H,4-7,10-13H2,1H3;1H/q+1;/p-1/t14-,17+,20?;/m0./s1
• InChIKey: DZBZFADEXXSUSS-YLIJTCMOSA-M

名称和登记号

名称

• IUPAC标准名: (1S,9aR)-5-methyl-1-{[(2-nitrophenyl)amino]methyl}-decahydroquinolizin-5-ium iodide
• IUPAC传统名: (1S,9aR)-5-methyl-1-{[(2-nitrophenyl)amino]methyl}-octahydro-1H-quinolizin-5-ium iodide

登记号

• PubChem SID: 164256775
• PubChem CID: 44667190

理论计算性质

• Acid pKa: 13.329148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.68723166
• LogD (pH = 7.4): -0.68723166
• Log P: -0.68723166
• 摩尔折射率: 101.4726 cm^3
• 极化性: 33.589813 Å^3
• 极化表面积: 57.85 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