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

• ChemBase编号: 167557
• 分子式: C18H24NO7P
• 平均质量: 397.359421
• 单一同位素质量: 397.12903874
• SMILES: [C@H]12[C@H](CC[C@@H]3[C@]41c1c(C[C@@H]3N(CC4)C)ccc(c1O2)OC)O.P(=O)(=O)OO
• Canonical SMILES: COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@@H](C2)[C@@H]4CC[C@@H]1O)C.OOP(=O)=O
• InChI: InChI=1S/C18H23NO3.HO4P/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-4-5(2)3/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3;1H/t11-,12-,13-,17-,18-;/m0./s1
• InChIKey: MNKIUBAFIYEDKZ-SOJVDZGCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5S,13R,14S,17R)-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-ol; phosphoperoxol
• IUPAC传统名: (1S,5S,13R,14S,17R)-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-ol; phosphoperoxol
• 别名: (5α,6α)-4,5-Epoxy-3-methoxy-17-methylmorphinan-6-ol Phosphate; 7,8-Dihydrocodeine Phosphate; 8,14-Dihydroneopine Phosphate; Codhydrine Phosphate; Cohydrin Phosphate; DH-Codeine Phosphate; Dehacodin Phosphate; Didrate Phosphate; Dihydrin Phosphate; Dihydrocodeine Phosphate; Dihydroneopine Phosphate; Drocode Phosphate; Hydrocodeine Phosphate; Hydrocodin Phosphate; NSC 231319 Phosphate; Nadeine Phosphate; Novicondin Phosphate; Paracodin Phosphate; α-Hydrocodol Phosphate; Dihydrocodeine Phosphate

登记号

• CAS号: 4752-84-5
• PubChem SID: 162261690
• PubChem CID: 71316147

理论计算性质

• Acid pKa: 14.151551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7857474
• LogD (pH = 7.4): -0.3756574
• Log P: 1.5489655
• 摩尔折射率: 83.6421 cm^3
• 极化性: 32.852997 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: White Solid
• 熔点: 233-235°C

安全信息

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

详细说明

Toronto Research Chemicals - D448850

Opioid Dihydrocodeine compared to cannabinoid Nabilone was effective and tolerable while both drugs showed mild side effects in patient with chronic neuropathic pain. Analgesics.Controlled substance.

参考文献

• Notcutt, W., et al.: Pharmaceut. Sci., 3, 551 (1997)
• Hamann, W., et al.: Lancet, 353, 560 (1997)
• Finnerup, N., et al.: Pain, 118, 289 (1997)