(1S,5S,13R)-10-(2H3)methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one

• ChemBase编号: 170045
• 分子式: C18H21NO3
• 平均质量: 299.36424
• 单一同位素质量: 299.15214354
• SMILES: [C@H]12C(=O)CCC3[C@]41c1c(C[C@@H]3N(CC4)C)ccc(c1O2)OC
• Canonical SMILES: COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@@H](C2)C4CCC1=O)C
• InChI: InChI=1S/C18H21NO3/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/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11?,12-,17-,18-/m0/s1
• InChIKey: LLPOLZWFYMWNKH-KSWAHXJWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5S,13R)-10-(^2H₃)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
• IUPAC传统名: (1S,5S,13R)-10-(^2H₃)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
• 别名: (5α)-4,5-Epoxy-3-(methoxy-d3)-17-morphinan-6-one; (-)-Dihydrocodeinone-d3; 6-Oxo-7,8-dihydrocodeine-d3; Bekadid-d3; Dihydrocodeinone-d3; Hydrocodon-d3; Multacodin-d3; NSC 19044-d3; Hydrocodone-d3

登记号

• CAS号: 1007854-30-9
• PubChem SID: 164225955
• PubChem CID: 71748781

理论计算性质

• Acid pKa: 18.002748
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.998823
• LogD (pH = 7.4): 0.7307476
• Log P: 1.960304
• 摩尔折射率: 82.7447 cm^3
• 极化性: 32.38489 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H714611

Labelled Hydrocodone. Analgesic (narcotic); antitussive.Controlled substance (opiate).

参考文献

• Eddy, N.B., et al.: J. Pharmacol. Exp. Ther., 52, 468 (1934)
• Stein, A., et al.: Pharmazie, 10, 180 (1934)
• Peer, C., et al.: J. Anal. Toxicol., 31, 515 (1934)