(6-ethoxyquinolin-4-yl)[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol hydrochloride

• ChemBase编号: 201576
• 分子式: C21H29ClN2O2
• 平均质量: 376.92016
• 单一同位素质量: 376.19175586
• SMILES: N12[C@H](C(c3c4c(ncc3)ccc(c4)OCC)O)CC(C(C1)CC)CC2.Cl
• Canonical SMILES: CCOc1ccc2c(c1)c(ccn2)C([C@@H]1CC2CCN1CC2CC)O.Cl
• InChI: InChI=1S/C21H28N2O2.ClH/c1-3-14-13-23-10-8-15(14)11-20(23)21(24)17-7-9-22-19-6-5-16(25-4-2)12-18(17)19;/h5-7,9,12,14-15,20-21,24H,3-4,8,10-11,13H2,1-2H3;1H/t14?,15?,20-,21?;/m0./s1
• InChIKey: QNRATNLHPGXHMA-WSWTZBQSSA-N

名称和登记号

名称

• IUPAC标准名: (6-ethoxyquinolin-4-yl)[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol hydrochloride
• IUPAC传统名: (6-ethoxyquinolin-4-yl)[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol hydrochloride

登记号

• PubChem SID: 164257486
• PubChem CID: 44667636

理论计算性质

• Acid pKa: 13.891699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11746263
• LogD (pH = 7.4): 1.3994507
• Log P: 3.17426
• 摩尔折射率: 99.3981 cm^3
• 极化性: 40.432045 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds