(1R,12R,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

• ChemBase编号: 169564
• 分子式: C17H21NO3
• 平均质量: 287.35354
• 单一同位素质量: 287.15214354
• SMILES: c12c3CN(CC[C@]41C=C[C@H](C[C@H]4Oc2c(cc3)OC)O)C
• Canonical SMILES: COc1ccc2c3c1O[C@H]1[C@]3(CCN(C2)C)C=C[C@H](C1)O
• InChI: InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m1/s1
• InChIKey: ASUTZQLVASHGKV-SUYBPPKGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,12R,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^1,^1^2.0^6,^1^7]heptadeca-6(17),7,9,15-tetraen-14-ol
• IUPAC传统名: (1R,12R,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^1,^1^2.0^6,^1^7]heptadeca-6(17),7,9,15-tetraen-14-ol
• 别名: (4aR,6S,8aR)-4a,5,9,10,11,12-Hexahydro-3-methoxy-11-methyl-6H-benzofurol[3a,3,2,-ef][2]benzazepin-6-ol; (+)-Galanthamine; ent-Galanthamine

登记号

• CAS号: 60384-53-4
• PubChem SID: 162263696
• PubChem CID: 906210

理论计算性质

• Acid pKa: 14.810377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9891269
• LogD (pH = 7.4): -0.35530484
• Log P: 1.1630428
• 摩尔折射率: 82.3049 cm^3
• 极化性: 31.647512 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Dichloromethane; Ethyl Acetate,
• 外观: Off-White Solid
• 熔点: 123-126°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - G188505

The (+) enantiomer of Galanthamine (G188501).

参考文献

• Bickel, U., et al.: Clin. Pharmacol. Ther., 50, 420 (1991)
• Harvey, A.L., Pharmacol. Ther., 68, 113 (1991)