(1S,5S,13R,14S,17R)-4-acetyl-14-(acetyloxy)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-10-yl acetate

• ChemBase编号: 159387
• 分子式: C22H23NO6
• 平均质量: 397.42112
• 单一同位素质量: 397.15253746
• SMILES: c1(c2c3c(cc1)C[C@H]1[C@H]4[C@@]3([C@H]([C@H](C=C4)OC(=O)C)O2)CCN1C(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@@H]2N(CC3)C(=O)C)ccc1OC(=O)C
• InChI: InChI=1S/C22H23NO6/c1-11(24)23-9-8-22-15-5-7-18(28-13(3)26)21(22)29-20-17(27-12(2)25)6-4-14(19(20)22)10-16(15)23/h4-7,15-16,18,21H,8-10H2,1-3H3/t15-,16-,18-,21-,22-/m0/s1
• InChIKey: LJFIFOPYTFFRKD-CAUQANCSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5S,13R,14S,17R)-4-acetyl-14-(acetyloxy)-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10,15-tetraen-10-yl acetate
• IUPAC传统名: (1S,5S,13R,14S,17R)-4-acetyl-14-(acetyloxy)-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10,15-tetraen-10-yl acetate
• 别名: 1-[(5α,6α)-3,6-Bis(acetyloxy)-7,8-didehydro-4,5-epoxymorphinan-17-yl]ethanone; N,3,6-Triacetylnormorphine; N,O3,O6-Triacetylnormorphine; N-Acetylnorheroin

登记号

• CAS号: 65846-34-6
• PubChem SID: 162253522
• PubChem CID: 71312965

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7759013
• LogD (pH = 7.4): 0.7759032
• Log P: 0.7759033
• 摩尔折射率: 102.6966 cm^3
• 极化性: 40.089516 Å^3
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A187290

A pyrolysis product of street heroin observed during the act of “chasing the dragon”.

参考文献

• Brenneisen, R., et al.: J. Forens. Sci., 47, 885 (2002)
• Klous, M., et al.: J. Anal. Toxicol., 30, 6 (2002)