(1S,8S,9R,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-ol hydrochloride

• ChemBase编号: 170192
• 分子式: C18H26ClNO2
• 平均质量: 323.85754
• 单一同位素质量: 323.16520676
• SMILES: c1(cc2c(cc1)[C@@H]([C@H]1[C@@H]3[C@]2(CCCC3)CCN1C)O)OC.Cl
• Canonical SMILES: COc1ccc2c(c1)[C@@]13CCCC[C@@H]3[C@H]([C@H]2O)N(CC1)C.Cl
• InChI: InChI=1S/C18H25NO2.ClH/c1-19-10-9-18-8-4-3-5-14(18)16(19)17(20)13-7-6-12(21-2)11-15(13)18;/h6-7,11,14,16-17,20H,3-5,8-10H2,1-2H3;1H/t14-,16-,17+,18+;/m1./s1
• InChIKey: UFGACSXJDNIRCR-FMMMQXAUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,8S,9R,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5-trien-8-ol hydrochloride
• IUPAC传统名: (1S,8S,9R,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5-trien-8-ol hydrochloride
• 别名: (9S,13S,14S)-3-Methoxy-10α-hydroxy-N-methylmorphinan; (9α,10α,13α,14α)-3-Methoxy-17-methylmorphinan-10-ol; 10α-Hydroxy Dextromethorphan Hydrochloride

登记号

• PubChem SID: 164226102
• PubChem CID: 71748850

理论计算性质

• Acid pKa: 13.852836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.76098907
• LogD (pH = 7.4): 0.64696085
• Log P: 2.5747783
• 摩尔折射率: 83.7707 cm^3
• 极化性: 32.979218 Å^3
• 极化表面积: 32.7 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: Chloroform; DMSO; Methanol
• 外观: White Solid
• 熔点: 170-173°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - H825236

A product formed from the photochemical reaction of Dextromethorphan (D299455) after light or sunlight exposure.

参考文献

• Halstead, G.W., et al.: J. Pharm. Sci., 71, 1108 (1982)
• Koeppel, C., et al.: Arzneim.-Forsch., 37, 1304 (1982)