4-(diethyl-oxo-$l^{5}-azanyl)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate

• ChemBase编号: 175905
• 分子式: C22H31NO4
• 平均质量: 373.48584
• 单一同位素质量: 373.22530848
• SMILES: C1CCCC(C1)C(C(=O)OCC#CC[N+](CC)(CC)[O-])(O)c1ccccc1
• Canonical SMILES: CC[N+](CC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)(CC)[O-]
• InChI: InChI=1S/C22H31NO4/c1-3-23(26,4-2)17-11-12-18-27-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
• InChIKey: LBINNMJXZZEDOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(diethyl-oxo-$l^{5}-azanyl)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate
• IUPAC传统名: 4-(diethyl-oxo-$l^{5}-azanyl)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate
• 别名: α-Cyclohexyl-α-hydroxybenzeneacetic Acid 4-(Diethyloxidoamino)-2-butyn-1-yl Ester; Oxybutynin N-Oxide

登记号

• CAS号: 80976-68-7
• PubChem SID: 164231815
• PubChem CID: 168892

理论计算性质

• Acid pKa: 11.531977
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3136976
• LogD (pH = 7.4): 3.313668
• Log P: 3.3137002
• 摩尔折射率: 107.3072 cm^3
• 极化性: 41.004055 Å^3
• 极化表面积: 73.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chlorform; Methanol
• 外观: Yellow Solid
• 熔点: 48-50°C

安全信息

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

详细说明

Toronto Research Chemicals - O868530

A metabolite of Oxybutynin.

参考文献

• Hughes, K., et al.: Xenobiotica, 22, 859 (1992)
• Oki, T., et al.: Biol. Pharm. Bull., 24, 491 (1992)
• Fetscher, C., et al.: Br. J. Pharmacol., 136, 64 (1992)
• Zobrist, R., et al.: Pharm. Res., 20, 103 (2003)