(1S,5S,13R)-10,14-dimethoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaene

• ChemBase编号: 178489
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: c1(c2c3c(cc1)C[C@H]1C4=CC=C([C@@H]([C@]34CCN1C)O2)OC)OC
• Canonical SMILES: COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@@H]2N(CC3)C)ccc1OC
• InChI: InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18-,19-/m0/s1
• InChIKey: FQXXSQDCDRQNQE-AGRHKRQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5S,13R)-10,14-dimethoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10,14,16-pentaene
• IUPAC传统名: (1S,5S,13R)-10,14-dimethoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10,14,16-pentaene
• 别名: (5α)-6,7,8,14-Tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan; (-)-Thebaine; Paramorphine; Thebain; Thebaine

登记号

• CAS号: 115-37-7
• PubChem SID: 164234399
• PubChem CID: 8270

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2559863
• LogD (pH = 7.4): 0.5094419
• Log P: 1.5322096
• 摩尔折射率: 90.6597 cm^3
• 极化性: 34.35827 Å^3
• 极化表面积: 30.93 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: Methanol
• 外观: Tan Solid
• 熔点: 183-186°C (dec.)

安全信息

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

详细说明

Toronto Research Chemicals - T342450

Controllled substance (opiate).

参考文献

• Csokan, Z., et al.: Anal. Chem., 124, 344 (1942)
• Barber, R., et al.: J. Med.Chem., 18, 1074 (1942)
• Bird, D., et al.: Plant Cell, 15, 2626 (1942)
• Park, S., et al.: Plant Mol. Biol., 51, 153 (1942)