(1S,5R,13R,14S,17R)-14-hydroxy-10-methoxy-4,4-dimethyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-4-ium bromide

• ChemBase编号: 1275
• 分子式: C19H24BrNO3
• 平均质量: 394.30276
• 单一同位素质量: 393.09395563
• SMILES: [Br-].O1[C@@H]2[C@]34[C@H]([C@H]([N+](CC3)(C)C)Cc3c4c1c(OC)cc3)C=C[C@@H]2O
• Canonical SMILES: COc1ccc2c3c1O[C@@H]1[C@@]43CC[N+]([C@H](C2)[C@@H]4C=C[C@@H]1O)(C)C.[Br-]
• InChI: InChI=1S/C19H24NO3.BrH/c1-20(2)9-8-19-12-5-6-14(21)18(19)23-17-15(22-3)7-4-11(16(17)19)10-13(12)20;/h4-7,12-14,18,21H,8-10H2,1-3H3;1H/q+1;/p-1/t12-,13+,14-,18-,19-;/m0./s1
• InChIKey: KIKLDWULAZATJG-YZZSNFJZSA-M

名称和登记号

名称

• IUPAC标准名: (1S,5R,13R,14S,17R)-14-hydroxy-10-methoxy-4,4-dimethyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-4-ium bromide
• IUPAC传统名: (1S,5R,13R,14S,17R)-14-hydroxy-10-methoxy-4,4-dimethyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-4-ium bromide
• 别名: Codeine methylbromide

登记号

• CAS号: 125-27-9
• PubChem SID: 46506596; 160964735
• PubChem CID: 5362447

理论计算性质

JChem

• Acid pKa: 13.780093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8193853
• LogD (pH = 7.4): -2.819382
• Log P: -2.8193853
• 摩尔折射率: 100.5183 cm^3
• 极化性: 34.38629 Å^3
• 极化表面积: 38.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.92
• LOG S: -5.61
• 溶解度: 9.59e-04 g/l

详细说明

DrugBank - DB01477

Drug information: illicit; experimental