(1S,3R,4r)-3-[(1S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyloxy]-1-azabicyclo[2.2.2]octan-1-ium-1-olate

• ChemBase编号: 177830
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c12c(CCN([C@H]1c1ccccc1)C(=O)O[C@H]1C[N@+]3(CC[C@@H]1CC3)[O-])cccc2
• Canonical SMILES: O=C(N1CCc2c([C@@H]1c1ccccc1)cccc2)O[C@H]1C[N@+]2([O-])CC[C@H]1CC2
• InChI: InChI=1S/C23H26N2O3/c26-23(28-21-16-25(27)14-11-18(21)12-15-25)24-13-10-17-6-4-5-9-20(17)22(24)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t18-,21-,22-,25-/m0/s1
• InChIKey: PNHAPLMCCXMFAI-ZURQEGGNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R,4r)-3-[(1S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyloxy]-1-azabicyclo[2.2.2]octan-1-ium-1-olate
• IUPAC传统名: (1S,3R,4r)-3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyloxy]-1-azabicyclo[2.2.2]octan-1-ium-1-olate
• 别名: (1S)-3,4-dihydro-1-phenyl-2(1H)-isoquinolinecarboxylic Acid (3R)-1-Oxido-1-azabicyclo[2.2.2]oct-3-yl Ester; Solifenacin N-Oxide

登记号

• CAS号: 180272-28-0
• PubChem SID: 164233740
• PubChem CID: 29987059

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8361964
• LogD (pH = 7.4): 2.83623
• Log P: 2.8362305
• 摩尔折射率: 108.1031 cm^3
• 极化性: 41.54035 Å^3
• 极化表面积: 56.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DMSO
• 外观: White Low-Melting Solid

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - S676710

A metabolite of Solifenacin (S676700) .

参考文献

• Hammerlein, A., et al.: Clin. Pharmacokinet., 35, 49 (1998)
• Schwartz, J., et al.: Clin. Pharmacol. Ther., 55, 509 (1998)
• Wein, A., et al.: Expert Opin. Investig. Drugs, 10, 65 (1998)