(1S,5S,13R,17S)-17-hydroxy-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one hydrochloride

• ChemBase编号: 176119
• 分子式: C18H22ClNO4
• 平均质量: 351.82458
• 单一同位素质量: 351.12373587
• SMILES: [C@H]12C(=O)CC[C@@]3([C@]41c1c(C[C@@H]3N(CC4)C)ccc(c1O2)OC)O.Cl
• Canonical SMILES: COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@@H](C2)[C@]4(O)CCC1=O)C.Cl
• InChI: InChI=1S/C18H21NO4.ClH/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;/h3-4,13,16,21H,5-9H2,1-2H3;1H/t13-,16-,17-,18+;/m0./s1
• InChIKey: MUZQPDBAOYKNLO-MUBVVMITSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5S,13R,17S)-17-hydroxy-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10-trien-14-one hydrochloride
• IUPAC传统名: (1S,5S,13R,17S)-17-hydroxy-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10-trien-14-one hydrochloride
• 别名: Stupenone; Supeudol; Tecodin; Tecodine; 14-Hydroxydihydrocodeinone; Oxycodone Hydrochloride; (5α)-4,5-Epoxy-14-hydroxy-3-methoxy-17-methyl-morphinan-6-one Hydrochloride; Dihydrone Hydrochloride; Dihydrooxycodeinone Hydrochloride; Dinarkon; Endone; Roxicodone

登记号

• CAS号: 124-90-3
• PubChem SID: 164232029
• PubChem CID: 441370

理论计算性质

• Acid pKa: 13.562788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6110451
• LogD (pH = 7.4): 0.16306217
• Log P: 1.0348654
• 摩尔折射率: 84.0418 cm^3
• 极化性: 33.020885 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: White to Off-White Solid
• 熔点: >2460C (dec.)

安全信息

• 保存条件: Controlled Substance, -20°C Freezer

详细说明

Toronto Research Chemicals - O870600

Controlled substance (opiate). Analgesic (narcotic).

参考文献

• Mendelson, J., et al.: Clin. Pharmacol. Ther., 60, 105 (1996)
• Fudala, P., et al.: N. Engl. J. Med., 349, 949 (1996)
• Alho, H., et al.: Drug Alcohol Depend., 88, 75 (1996)