2-{[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl](methyl)amino}-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 186288
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: C(=O)(N1CCOCC1)CN([C@H]([C@H](c1ccccc1)O)C)C
• Canonical SMILES: C[C@@H]([C@H](c1ccccc1)O)N(CC(=O)N1CCOCC1)C
• InChI: InChI=1S/C16H24N2O3/c1-13(16(20)14-6-4-3-5-7-14)17(2)12-15(19)18-8-10-21-11-9-18/h3-7,13,16,20H,8-12H2,1-2H3/t13-,16+/m0/s1
• InChIKey: CGLMVMMFOQVREH-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl](methyl)amino}-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-{[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl](methyl)amino}-1-(morpholin-4-yl)ethanone

登记号

• PubChem SID: 164242198
• PubChem CID: 932887

理论计算性质

• LogD (pH = 7.4): 0.3502153
• Log P: 0.60077506
• 摩尔折射率: 81.7567 cm^3
• 极化性: 32.057953 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.880697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1904134

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds