N-[(1S,2S)-1-hydroxy-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide

• ChemBase编号: 178356
• 分子式: C14H19NO3
• 平均质量: 249.30556
• 单一同位素质量: 249.13649347
• SMILES: C1c2c([C@@H]([C@H](C1)NC(=O)CC)O)cc(cc2)OC
• Canonical SMILES: CCC(=O)N[C@H]1CCc2c([C@@H]1O)cc(cc2)OC
• InChI: InChI=1S/C14H19NO3/c1-3-13(16)15-12-7-5-9-4-6-10(18-2)8-11(9)14(12)17/h4,6,8,12,14,17H,3,5,7H2,1-2H3,(H,15,16)/t12-,14-/m0/s1
• InChIKey: AGSZGRLOKYZJMA-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-1-hydroxy-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide
• IUPAC传统名: N-[(1S,2S)-1-hydroxy-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide
• 别名: (1S-trans)-N-(1,2,3,4-Tetrahydro-1-hydroxy-7-methoxy-2-naphthalenyl)propanamide; N-[(1S,2S)-1,2,3,4-Tetrahydro-1-hydroxy-7-methoxy-2-naphthalenyl]propanamide

登记号

• CAS号: 88058-73-5
• PubChem SID: 164234266
• PubChem CID: 13293074

理论计算性质

• Acid pKa: 13.765048
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3746141
• LogD (pH = 7.4): 1.3746146
• Log P: 1.3746147
• 摩尔折射率: 68.6086 cm^3
• 极化性: 26.831818 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Off-White Powder
• 熔点: 158-160°C

参考文献

• Dijkstra, D., et al.: J. Med. Chem., 45, 3022 (2002)