(3S)-3-[(1S)-4-oxo-3-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-3-yl]-1-azabicyclo[2.2.2]octan-1-ium-1-olate

• ChemBase编号: 176211
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c12c3cccc1C(=O)N(C[C@H]2CCC3)[C@H]1C2CC[N+](C1)(CC2)[O-]
• Canonical SMILES: O=C1N(C[C@@H]2c3c1cccc3CCC2)[C@@H]1C[N+]2([O-])CCC1CC2
• InChI: InChI=1S/C19H24N2O2/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-20(19)17-12-21(23)9-7-13(17)8-10-21/h2,4,6,13,15,17H,1,3,5,7-12H2/t13?,15-,17-,21?/m1/s1
• InChIKey: IQQIWUDYGYXXEA-BGAFOXLKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-[(1S)-4-oxo-3-azatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-trien-3-yl]-1-azabicyclo[2.2.2]octan-1-ium-1-olate
• IUPAC传统名: (3S)-3-[(1S)-4-oxo-3-azatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-trien-3-yl]-1-azabicyclo[2.2.2]octan-1-ium-1-olate
• 别名: (3aS)-2,3,3a,4,5,6-Hexahydro-2-[(3S)-1-oxido-1-azabicyclo[2.2.2]oct-3-yl]-1H-benz[de]isoquinolin-1-one; Palonosetron N-Oxide

登记号

• CAS号: 813425-83-1
• PubChem SID: 164232121
• PubChem CID: 46782681

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4215412
• LogD (pH = 7.4): 1.4216363
• Log P: 1.4216375
• 摩尔折射率: 90.5662 cm^3
• 极化性: 33.92267 Å^3
• 极化表面积: 47.19 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: Chloroform; DMSO
• 外观: Beige Solid

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - P165815

A metabolite of Palonosetron (P165800).

参考文献

• Stoltz, R., et al.: Biopharm., Drug Disposition, 25, 329 (2004)
• Stoltz, R., et al.: J. Clin. Pharmacol., 44, 520 (2004)