(2R)-2-hydroxy-N-{8-methyl-9-oxo-8-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-10-yl}-2-phenylacetamide

• ChemBase编号: 167665
• 分子式: C23H20N2O3
• 平均质量: 372.4165
• 单一同位素质量: 372.14739251
• SMILES: c12C(C(=O)N(c3c(c1cccc2)cccc3)C)NC(=O)[C@@H](c1ccccc1)O
• Canonical SMILES: O=C([C@@H](c1ccccc1)O)NC1c2ccccc2c2c(N(C1=O)C)cccc2
• InChI: InChI=1S/C23H20N2O3/c1-25-19-14-8-7-12-17(19)16-11-5-6-13-18(16)20(23(25)28)24-22(27)21(26)15-9-3-2-4-10-15/h2-14,20-21,26H,1H3,(H,24,27)/t20?,21-/m1/s1
• InChIKey: CXWBCMJIHSHUEV-BPGUCPLFSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-hydroxy-N-{8-methyl-9-oxo-8-azatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-10-yl}-2-phenylacetamide
• IUPAC传统名: (2R)-2-hydroxy-N-{8-methyl-9-oxo-8-azatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-10-yl}-2-phenylacetamide
• 别名: N-(6,7-Dihydro-5-methyl-6-oxo-5H-dibenz[b,d]azepin-7-yl)-(αR)-hydroxy-benzeneacetamide

登记号

• PubChem SID: 162261798
• PubChem CID: 71316180

理论计算性质

• Acid pKa: 11.889006
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6993291
• LogD (pH = 7.4): 2.6993165
• Log P: 2.6993294
• 摩尔折射率: 106.3366 cm^3
• 极化性: 42.377926 Å^3
• 极化表面积: 69.64 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; Ethyl Acetate; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - D449295

An intermediate in the production of γ-secretase inhibitors

参考文献

• Fauq, A., et al.: Bioorg. Med. Chem. Lett., 17, 6392 (2007)