(1R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

• ChemBase编号: 175680
• 分子式: C14H19NO
• 平均质量: 217.30676
• 单一同位素质量: 217.14666423
• SMILES: c12c(ccc(c1)O)CC1NCC[C@@]2([C@H]1C)C
• Canonical SMILES: Oc1ccc2c(c1)[C@]1(C)CCNC(C2)[C@@H]1C
• InChI: InChI=1S/C14H19NO/c1-9-13-7-10-3-4-11(16)8-12(10)14(9,2)5-6-15-13/h3-4,8-9,13,15-16H,5-7H2,1-2H3/t9-,13?,14-/m1/s1
• InChIKey: DXESFJJJWBHLJX-STGJRIPSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.0^2,^7]trideca-2(7),3,5-trien-4-ol
• IUPAC传统名: (1R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.0^2,^7]trideca-2(7),3,5-trien-4-ol
• 别名: (2R,6R,11R)-1,2,3,4,5,6-Hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin-8-ol; (-)-2'-Hydroxy-5,9-dimethyl-6,7-benzomorphan; cis-(-)-N-Normetazocine; (-)-Normetazocine

登记号

• CAS号: 16603-67-1
• PubChem SID: 164231590
• PubChem CID: 12371111

理论计算性质

• Acid pKa: 9.882097
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.686872
• LogD (pH = 7.4): -0.10931383
• Log P: 1.9431611
• 摩尔折射率: 65.3864 cm^3
• 极化性: 25.587225 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - N721900

Antagonistic and analgetic activities. Precursor for the preparation of (-)-Pentazocine, (-)-Cyclazocine etc.

参考文献

• May, E., et al.: J. Med. Chem., 43, 5030 (2000)
• Ghosh, S., et al.: J. Biol. Chem., 276, 42108 (2001).