N-{2-[(1S)-5-bromo-6-methoxy-2,3-dihydro-1H-inden-1-yl]ethyl}propanamide

• ChemBase编号: 162835
• 分子式: C15H20BrNO2
• 平均质量: 326.2288
• 单一同位素质量: 325.06774089
• SMILES: c1(c(cc2c(c1)CC[C@H]2CCNC(=O)CC)OC)Br
• Canonical SMILES: CCC(=O)NCC[C@@H]1CCc2c1cc(OC)c(c2)Br
• InChI: InChI=1S/C15H20BrNO2/c1-3-15(18)17-7-6-10-4-5-11-8-13(16)14(19-2)9-12(10)11/h8-10H,3-7H2,1-2H3,(H,17,18)/t10-/m0/s1
• InChIKey: ABLCLDGSSBMYHP-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S)-5-bromo-6-methoxy-2,3-dihydro-1H-inden-1-yl]ethyl}propanamide
• IUPAC传统名: N-{2-[(1S)-5-bromo-6-methoxy-2,3-dihydro-1H-inden-1-yl]ethyl}propanamide
• 别名: N-[2-[(1S)-5-Bromo-2,3-dihydro-6-methoxy-1H-inden-1-yl]ethyl]propanamide; (S)-N-[2-(5-Bromo-2,3-dihydro-6-methoxy-1H-inden-1-yl)ethyl]propanamide

登记号

• CAS号: 19597-83-8
• PubChem SID: 162256970
• PubChem CID: 11012817

理论计算性质

• Acid pKa: 14.902045
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.299422
• LogD (pH = 7.4): 3.2994225
• Log P: 3.2994225
• 摩尔折射率: 79.8317 cm^3
• 极化性: 30.748764 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - B683510

Intermediate in the production of Ramelteon.

参考文献

• Uchikawa, O., et al.: J. Med. Chem., 45, 4222 (2002)