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

• ChemBase编号: 209996
• 分子式: C17H25Cl2NO
• 平均质量: 330.2925
• 单一同位素质量: 329.13131979
• SMILES: [N+]12([C@@H]([C@H](CO)CCC1)CCCC2)Cc1ccc(Cl)cc1.[Cl-]
• Canonical SMILES: OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)Cc1ccc(cc1)Cl.[Cl-]
• InChI: InChI=1S/C17H25ClNO.ClH/c18-16-8-6-14(7-9-16)12-19-10-2-1-5-17(19)15(13-20)4-3-11-19;/h6-9,15,17,20H,1-5,10-13H2;1H/q+1;/p-1/t15-,17+,19?;/m0./s1
• InChIKey: VVCNTAHLJCTLFY-WMAPLIBVSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164265906
• PubChem CID: 44663813

理论计算性质

• Acid pKa: 15.275873
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.9132991
• LogD (pH = 7.4): -0.91329896
• Log P: -0.9132991
• 摩尔折射率: 95.5748 cm^3
• 极化性: 33.06057 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