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

• ChemBase编号: 169710
• 分子式: C13H18ClNO2
• 平均质量: 255.74052
• 单一同位素质量: 255.1026065
• SMILES: C1CN[C@@H]2[C@@H](O1)c1c(CC2)ccc(c1)OC.Cl
• Canonical SMILES: COc1ccc2c(c1)[C@@H]1OCCN[C@H]1CC2.Cl
• InChI: InChI=1S/C13H17NO2.ClH/c1-15-10-4-2-9-3-5-12-13(11(9)8-10)16-7-6-14-12;/h2,4,8,12-14H,3,5-7H2,1H3;1H/t12-,13-;/m0./s1
• InChIKey: WICOLYXLUGQKHB-QNTKWALQSA-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]morpholine hydrochloride
• IUPAC传统名: (4aS,10bS)-9-methoxy-2H,3H,4H,4aH,5H,6H,10bH-naphtho[1,2-b]morpholine hydrochloride
• 别名: (-)-3,4,4a,5,6,10b-Hexahydro-9-methoxy-2H-naphtho[1,2-b][1,4]oxazin, Hydrochloride

登记号

• PubChem SID: 162263842
• PubChem CID: 57374526

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.87787694
• LogD (pH = 7.4): 0.84475726
• Log P: 1.7594142
• 摩尔折射率: 62.0947 cm^3
• 极化性: 24.56998 Å^3
• 极化表面积: 30.49 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: Methanol; Water
• 外观: Off-White Powder
• 熔点: >270°C dec.

详细说明

Toronto Research Chemicals - H294120

A dopamine antagonist. A dopaminergic ligand.

参考文献

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