(1R,9aR)-5-[(3,4-dichlorophenyl)methyl]-1-(hydroxymethyl)-decahydroquinolizin-5-ium chloride

• ChemBase编号: 210267
• 分子式: C17H24Cl3NO
• 平均质量: 364.73756
• 单一同位素质量: 363.09234743
• SMILES: [N+]12([C@@H]([C@H](CO)CCC1)CCCC2)Cc1cc(c(cc1)Cl)Cl.[Cl-]
• Canonical SMILES: OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)Cc1ccc(c(c1)Cl)Cl.[Cl-]
• InChI: InChI=1S/C17H24Cl2NO.ClH/c18-15-7-6-13(10-16(15)19)11-20-8-2-1-5-17(20)14(12-21)4-3-9-20;/h6-7,10,14,17,21H,1-5,8-9,11-12H2;1H/q+1;/p-1/t14-,17+,20?;/m0./s1
• InChIKey: FJAXMHOBYNUCHR-YLIJTCMOSA-M

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-5-[(3,4-dichlorophenyl)methyl]-1-(hydroxymethyl)-decahydroquinolizin-5-ium chloride
• IUPAC传统名: (1R,9aR)-5-[(3,4-dichlorophenyl)methyl]-1-(hydroxymethyl)-octahydro-1H-quinolizin-5-ium chloride

登记号

• PubChem SID: 164266177
• PubChem CID: 44664947

理论计算性质

• Acid pKa: 15.275731
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.3092544
• LogD (pH = 7.4): -0.3092543
• Log P: -0.3092544
• 摩尔折射率: 100.3796 cm^3
• 极化性: 34.967106 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 3
• 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