(4aS,10bS)-9-methoxy-2H,3H,4H,4aH,5H,6H,10bH-naphtho[1,2-b]morpholin-3-one

• ChemBase编号: 169714
• 分子式: C13H15NO3
• 平均质量: 233.2631
• 单一同位素质量: 233.10519335
• SMILES: C1C(=O)N[C@@H]2[C@@H](O1)c1c(CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc2c(c1)[C@@H]1OCC(=O)N[C@H]1CC2
• InChI: InChI=1S/C13H15NO3/c1-16-9-4-2-8-3-5-11-13(10(8)6-9)17-7-12(15)14-11/h2,4,6,11,13H,3,5,7H2,1H3,(H,14,15)/t11-,13-/m0/s1
• InChIKey: HFZGKSHMCSNUQB-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,10bS)-9-methoxy-2H,3H,4H,4aH,5H,6H,10bH-naphtho[1,2-b]morpholin-3-one
• IUPAC传统名: (4aS,10bS)-9-methoxy-2H,4H,4aH,5H,6H,10bH-naphtho[1,2-b]morpholin-3-one
• 别名: (-)-3,4,4a,5,6,10b-Hexahydro-9-methoxy-2H-naphtho[1,2-b][1,4]oxazin-3-one

登记号

• PubChem SID: 162263846
• PubChem CID: 40591095

理论计算性质

• Acid pKa: 11.9429655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0185343
• LogD (pH = 7.4): 1.0185233
• Log P: 1.0185344
• 摩尔折射率: 62.1738 cm^3
• 极化性: 24.34386 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 1
• 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: Beige Powder
• 熔点: 216-218°C

详细说明

Toronto Research Chemicals - H294145

A dopamine antagonist. A dopaminergic ligand.

参考文献

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