(2S,3S)-8-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3-phenyl-8-azabicyclo[3.2.1]octane hydrochloride

• ChemBase编号: 176606
• 分子式: C17H22ClN3O
• 平均质量: 319.82908
• 单一同位素质量: 319.14514002
• SMILES: Cl.C12CCC(N1C)[C@H]([C@H](C2)c1ccccc1)c1onc(n1)C
• Canonical SMILES: CN1C2CCC1[C@H]([C@H](C2)c1ccccc1)c1onc(n1)C.Cl
• InChI: InChI=1S/C17H21N3O.ClH/c1-11-18-17(21-19-11)16-14(12-6-4-3-5-7-12)10-13-8-9-15(16)20(13)2;/h3-7,13-16H,8-10H2,1-2H3;1H/t13?,14-,15?,16+;/m1./s1
• InChIKey: XXIIMJGLCRGJJL-HKKZDFPNSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-8-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3-phenyl-8-azabicyclo[3.2.1]octane hydrochloride
• IUPAC传统名: (2S,3S)-8-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3-phenyl-8-azabicyclo[3.2.1]octane hydrochloride
• 别名: (1R,2S,3S,5S)-8-Methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3-phenyl-8-azabicyclo[3.2.1]octane Hydrochloride; [1R-(exo,exo)]-8-Methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3-phenyl-8-azabicyclo[3.2.1]octane Monohydrochloride; RTI 126; RTI 4229-126; (1R,2S,3S,5S)-3-Phenyl-2-(3-methyl-1,2,4-oxadiazol-5-yl) Tropane

登记号

• CAS号: 147059-95-8
• PubChem SID: 164232516
• PubChem CID: 71751631

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.26417267
• LogD (pH = 7.4): 1.3596677
• Log P: 3.0453372
• 摩尔折射率: 82.8365 cm^3
• 极化性: 31.434534 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P335780

An intermediate for preparation of Tropane derivatives as Cocaine receptor binding ligands.

参考文献

• Bennett, B., et al.: J. Pharmacol. Exp. Ther., 272, 1176 (1995)
• Blough, B., et al.: J. Med. Chem., 40, 3861 (1995)