(1R,9S)-1,13-dimethyl-10-(1-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

• ChemBase编号: 173378
• 分子式: C22H27NO
• 平均质量: 321.45588
• 单一同位素质量: 321.20926449
• SMILES: N1([C@@H]2C([C@@](CC1)(c1c(C2)ccc(c1)O)C)C)C(C)c1ccccc1
• Canonical SMILES: Oc1ccc2c(c1)[C@]1(C)CCN([C@@H](C2)C1C)C(c1ccccc1)C
• InChI: InChI=1S/C22H27NO/c1-15-21-13-18-9-10-19(24)14-20(18)22(15,3)11-12-23(21)16(2)17-7-5-4-6-8-17/h4-10,14-16,21,24H,11-13H2,1-3H3/t15?,16?,21-,22+/m0/s1
• InChIKey: SYJWJFFGYLVLSU-MMQSDSLKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164229288
• PubChem CID: 71750223

理论计算性质

• Acid pKa: 10.270328
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6155949
• LogD (pH = 7.4): 4.376638
• Log P: 5.063517
• 摩尔折射率: 99.7125 cm^3
• 极化性: 38.906303 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol
• 外观: Brown Solid

详细说明

Toronto Research Chemicals - M292650

Intermediate in the production of (-)-Cyclazocine and (-)-Normetazocine.