(S)-{5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(quinolin-4-yl)methyl benzoate hydrochloride

• ChemBase编号: 202314
• 分子式: C26H27ClN2O2
• 平均质量: 434.95778
• 单一同位素质量: 434.17610579
• SMILES: N12C([C@@H](OC(=O)c3ccccc3)c3c4c(ncc3)cccc4)CC(C(C1)C=C)CC2.Cl
• Canonical SMILES: C=CC1CN2CCC1CC2[C@H](c1ccnc2c1cccc2)OC(=O)c1ccccc1.Cl
• InChI: InChI=1S/C26H26N2O2.ClH/c1-2-18-17-28-15-13-20(18)16-24(28)25(30-26(29)19-8-4-3-5-9-19)22-12-14-27-23-11-7-6-10-21(22)23;/h2-12,14,18,20,24-25H,1,13,15-17H2;1H/t18?,20?,24?,25-;/m0./s1
• InChIKey: WWWCSWWDFXLGMV-VSROASKYSA-N

名称和登记号

名称

• IUPAC标准名: (S)-{5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(quinolin-4-yl)methyl benzoate hydrochloride
• IUPAC传统名: (S)-{5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(quinolin-4-yl)methyl benzoate hydrochloride

登记号

• PubChem SID: 164258224
• PubChem CID: 52993914

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3211634
• LogD (pH = 7.4): 4.089456
• Log P: 5.1664352
• 摩尔折射率: 118.0524 cm^3
• 极化性: 47.421383 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds