(2H3)methylbis(propan-2-yl)[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium iodide

• ChemBase编号: 176995
• 分子式: C23H30INO3
• 平均质量: 495.39367
• 单一同位素质量: 495.12704183
• SMILES: [I-].c1ccc2c(c1)C(c1c(O2)cccc1)C(=O)OCC[N+](C(C)C)(C(C)C)C
• Canonical SMILES: O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C.[I-]
• InChI: InChI=1S/C23H30NO3.HI/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22;/h6-13,16-17,22H,14-15H2,1-5H3;1H/q+1;/p-1
• InChIKey: MXBWKMYNRVKRPQ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: (^2H₃)methylbis(propan-2-yl)[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium iodide
• IUPAC传统名: diisopropyl(^2H₃)methyl[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium iodide
• 别名: (2-Hydroxyethyl)diisopropylmethylammonium-d3 Iodide Xanthene-9-carboxylate; N-(Methyl-d3)-N-(1-methylethyl)-N-[2-[(9H-xanthen-9-ylcarbonyl)oxy]ethyl]-2-propanaminium Iodide; Propantheline-d3 Iodide

登记号

• PubChem SID: 164232905
• PubChem CID: 71751817

理论计算性质

• Acid pKa: 18.098024
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.36379364
• LogD (pH = 7.4): 0.36379364
• Log P: 0.36379364
• 摩尔折射率: 119.2545 cm^3
• 极化性: 42.411964 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P760902

Labelled Propantheline (P760900). Propantheline is an antimuscarinic agent used in the treatment of hyperhidrosis (excessive sweating), enuresis (involuntary urination) as well as cramps or spasms of the stomach, intestine and bladder.

参考文献

• Levin, R. et al.: Neurol. Urodyn., 1, 221 (1982)
• Daniotti, S. et al.: Br. J. Pharmacol., 82, 305 (1982)
• Moller, J. et al .: Acta Med. Scand., 184, 201 (1982)