(3R)-3-[(4R)-4-hydroxy-1-(2H5)phenyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyloxy]-1-azabicyclo[2.2.2]octan-1-ium-1-olate

• ChemBase编号: 171300
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: c12c([C@H](CN(C1c1ccccc1)C(=O)O[C@H]1C[N+]3(CCC1CC3)[O-])O)cccc2
• Canonical SMILES: O=C(N1C[C@H](O)c2c(C1c1ccccc1)cccc2)O[C@H]1C[N+]2([O-])CCC1CC2
• InChI: InChI=1S/C23H26N2O4/c26-20-14-24(23(27)29-21-15-25(28)12-10-16(21)11-13-25)22(17-6-2-1-3-7-17)19-9-5-4-8-18(19)20/h1-9,16,20-22,26H,10-15H2/t16?,20-,21-,22?,25?/m0/s1
• InChIKey: HKJBKWXZULCCEK-XWAWYJQSSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-[(4R)-4-hydroxy-1-(^2H₅)phenyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyloxy]-1-azabicyclo[2.2.2]octan-1-ium-1-olate
• IUPAC传统名: (3R)-3-[(4R)-4-hydroxy-1-(^2H₅)phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyloxy]-1-azabicyclo[2.2.2]octan-1-ium-1-olate
• 别名: rel-(1S,4R)-3,4-Dihydro-4-hydroxy-1-phenyl-2(1H)-isoquinolinecarboxylic Acid (3R)-1-Oxido-1-azabicyclo[2.2.2]oct-3-yl Ester; cis-Hydroxy Solifenacin-d5 N-Oxide(Mixture of Diastereomers)

登记号

• PubChem SID: 164227210
• PubChem CID: 71749340

理论计算性质

• Acid pKa: 14.016673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9172003
• LogD (pH = 7.4): 1.917234
• Log P: 1.9172344
• 摩尔折射率: 109.3106 cm^3
• 极化性: 42.186443 Å^3
• 极化表面积: 76.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H953487

Labelled Solifenacin (S676700) metabolite.