(1R,9R,10R)-4-methoxy-17-methyl-3-phenoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

• ChemBase编号: 176497
• 分子式: C24H29NO2
• 平均质量: 363.49256
• 单一同位素质量: 363.21982917
• SMILES: c1(c(c2c(cc1)C[C@@H]1[C@H]3[C@@]2(CCCC3)CCN1C)Oc1ccccc1)OC
• Canonical SMILES: COc1ccc2c(c1Oc1ccccc1)[C@]13CCCC[C@H]3[C@@H](C2)N(CC1)C
• InChI: InChI=1S/C24H29NO2/c1-25-15-14-24-13-7-6-10-19(24)20(25)16-17-11-12-21(26-2)23(22(17)24)27-18-8-4-3-5-9-18/h3-5,8-9,11-12,19-20H,6-7,10,13-16H2,1-2H3/t19-,20+,24+/m0/s1
• InChIKey: FGMSEQUOXWPSMD-DCLXLUIPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9R,10R)-4-methoxy-17-methyl-3-phenoxy-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5-triene
• IUPAC传统名: (1R,9R,10R)-4-methoxy-17-methyl-3-phenoxy-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5-triene
• 别名: Deoxytetrahydro-4-O-phenyl-codeine; 3-Methoxy-17-methyl-4-phenoxy-morphinan; 4-Phenoxy Levomethorphan

登记号

• CAS号: 47523-05-7
• PubChem SID: 164232407
• PubChem CID: 18611399

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6239765
• LogD (pH = 7.4): 2.9520557
• Log P: 4.9940615
• 摩尔折射率: 108.804 cm^3
• 极化性: 42.640114 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ether; Ethyl Acetate
• 外观: Pale Yellow Foam

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - P318610

Morphinan derivative. Intermediate in the preparation of Levomethorphan (L375850).