(R)-[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](quinolin-4-yl)methanol

• ChemBase编号: 84832
• 分子式: C19H22N2O
• 平均质量: 294.39078
• 单一同位素质量: 294.17321333
• SMILES: N12[C@@H](C[C@H]([C@H](C1)C=C)CC2)[C@@H](c1ccnc2c1cccc2)O
• Canonical SMILES: C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](c1ccnc2c1cccc2)O
• InChI: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14?,18-,19+/m0/s1
• InChIKey: KMPWYEUPVWOPIM-YNRGSOABSA-N

名称和登记号

名称

• IUPAC标准名: (R)-[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](quinolin-4-yl)methanol
• IUPAC传统名: (R)-[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](quinolin-4-yl)methanol
• 别名: (R)-Quinolin-4-yl[(2S,4S,5R)-5-vinyl-1-azabicyclo[2.2.2]oct-2-yl]methanol; (-)-Cinchonidine

登记号

• CAS号: 485-71-2
• MDL号: MFCD00006783
• PubChem SID: 162071948
• PubChem CID: 1248597

理论计算性质

• Acid pKa: 13.8773155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.60487753
• LogD (pH = 7.4): 0.92435837
• Log P: 2.6711352
• 摩尔折射率: 88.2304 cm^3
• 极化性: 35.8717 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant/Light Sensitive