(3,5,6-2H3)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

• ChemBase编号: 166427
• 分子式: C16H21NO
• 平均质量: 243.34404
• 单一同位素质量: 243.1623143
• SMILES: c1(cc2c(cc1)CC1C3C2(CCCC3)CCN1)O
• Canonical SMILES: Oc1ccc2c(c1)C13CCCCC3C(C2)NCC1
• InChI: InChI=1S/C16H21NO/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17-18H,1-3,6-9H2
• InChIKey: IYNWSQDZXMGGGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3,5,6-^2H₃)-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5-trien-4-ol
• IUPAC传统名: (3,5,6-^2H₃)-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5-trien-4-ol
• 别名: 9.alpha.,13.alpha.,14.alpha.-Morphinan-3-ol (8CI)-d3; (+)-3-Hydroxymorphinan-d3; (+)-Morphinan-3-ol-d3; 3-Hydroxy-9.alpha.,13.alpha.,14.alpha.-morphinan-d3; N,O-Didemethyldextromethorphan-d3; Nordextrorphan-d3; N-Desmethyl Dextrorphan-d3

登记号

• CAS号: 873691-34-0
• PubChem SID: 162260560
• PubChem CID: 46781160

理论计算性质

• Acid pKa: 9.889251
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.26205033
• LogD (pH = 7.4): 0.30359328
• Log P: 2.3568482
• 摩尔折射率: 72.7862 cm^3
• 极化性: 28.558664 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Light Brown Solid
• 熔点: 98-100°C

安全信息

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

详细说明

Toronto Research Chemicals - D291592

A labelled metabolite of Dextrorphan.

参考文献

• Heinkele, G., et al.: J. Label Compd. Radiopharm., 45, 1153 (2002)
• Huang, M., et al.: J. Food Drug. Anal., 10, 88 (2002)
• Vengurlekar, S., et al.: J. Pharm. Biomed. Anal., 30, 113 (2002)