(1S,3R,5S,6R)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate hydrobromide

• ChemBase编号: 221364
• 分子式: C17H24BrNO4
• 平均质量: 386.28076
• 单一同位素质量: 385.08887025
• SMILES: N1([C@@H]2C[C@H]([C@H]1C[C@@H](C2)OC(=O)[C@@H](c1ccccc1)CO)O)C.Br
• Canonical SMILES: OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@H]2C[C@H]([C@@H](C1)N2C)O.Br
• InChI: InChI=1S/C17H23NO4.BrH/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11;/h2-6,12-16,19-20H,7-10H2,1H3;1H/t12-,13-,14-,15+,16-;/m1./s1
• InChIKey: KMYQCELRVANQNG-FFEVZHJYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R,5S,6R)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate hydrobromide
• IUPAC传统名: (1S,3R,5S,6R)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate hydrobromide

登记号

• PubChem SID: 164277274
• PubChem CID: 52993794

理论计算性质

• Acid pKa: 14.444837
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6904106
• LogD (pH = 7.4): -1.0306909
• Log P: 0.4235434
• 摩尔折射率: 82.1343 cm^3
• 极化性: 32.665527 Å^3
• 极化表面积: 70.0 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: HBr
• 分类: Genuine Natural Compounds