4-[(2H5)ethylamino]but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate hydrochloride

• ChemBase编号: 134932
• 分子式: C20H28ClNO3
• 平均质量: 365.89422
• 单一同位素质量: 365.17577144
• SMILES: CCNCC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O.Cl
• Canonical SMILES: CCNCC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O.Cl
• InChI: InChI=1S/C20H27NO3.ClH/c1-2-21-15-9-10-16-24-19(22)20(23,17-11-5-3-6-12-17)18-13-7-4-8-14-18;/h3,5-6,11-12,18,21,23H,2,4,7-8,13-16H2,1H3;1H
• InChIKey: DSWCYTSHCYXHGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(^2H₅)ethylamino]but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate hydrochloride
• IUPAC传统名: 4-[(^2H₅)ethylamino]but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate hydrochloride
• 别名: 去乙基氯化奥昔布宁-乙基-d5; α-Cyclohexyl-α-hydroxybenzeneacetic Acid 4-[(Ethyl-d5)amino]-2-butynyl Ester Hydrochloride Salt; rac Desethyl Oxybutynin-d5 Hydrochloride; Desethyloxybutynin chloride-(ethyl-d5)

登记号

• CAS号: 1173147-63-1
• MDL号: MFCD08063485
• PubChem SID: 162229207
• PubChem CID: 45359056

理论计算性质

• Acid pKa: 11.533728
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.60267043
• LogD (pH = 7.4): 1.9653311
• Log P: 3.6982195
• 摩尔折射率: 95.219 cm^3
• 极化性: 37.187916 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 质量偏移: M+5

产品相关信息

• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 369.92 by atom % calculation
• Empirical Formula (Hill Notation): C20D5H22ClNO3

详细说明

Sigma Aldrich - 615455

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - D289478

A labelled metabolite of the drug Oxybutynin (D289475). Used in the treatment of incontinence.

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)