(1R,9aR)-1-(hydroxymethyl)-5-[(4-nitrophenyl)methyl]-decahydroquinolizin-5-ium chloride

• ChemBase编号: 209535
• 分子式: C17H25ClN2O3
• 平均质量: 340.845
• 单一同位素质量: 340.15537035
• SMILES: [N+]12([C@@H]([C@H](CO)CCC1)CCCC2)Cc1ccc([N+](=O)[O-])cc1.[Cl-]
• Canonical SMILES: OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)Cc1ccc(cc1)[N+](=O)[O-].[Cl-]
• InChI: InChI=1S/C17H25N2O3.ClH/c20-13-15-4-3-11-19(10-2-1-5-17(15)19)12-14-6-8-16(9-7-14)18(21)22;/h6-9,15,17,20H,1-5,10-13H2;1H/q+1;/p-1/t15-,17+,19?;/m0./s1
• InChIKey: XBXIYJQDYLDNHP-WMAPLIBVSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164265445
• PubChem CID: 44665110

理论计算性质

• Acid pKa: 15.27581
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5773596
• LogD (pH = 7.4): -1.5773594
• Log P: -1.5773596
• 摩尔折射率: 98.0947 cm^3
• 极化性: 33.062115 Å^3
• 极化表面积: 66.05 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: Cl-
• 分类: Derivatives & analogs of Natural Compounds