(1R,3S,5S)-8-{2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carbonyl}-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 777575
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)O)nc(oc1)COc1cc2c(nccc2)cc1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1coc(n1)COc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H21N3O4/c25-16-9-14-3-4-15(10-16)24(14)21(26)19-11-28-20(23-19)12-27-17-5-6-18-13(8-17)2-1-7-22-18/h1-2,5-8,11,14-16,25H,3-4,9-10,12H2/t14-,15+,16+
• InChIKey: BBJORACCOCYTOO-ZSHCYNCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-{2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carbonyl}-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-{2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carbonyl}-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-({2-[(quinolin-6-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.159075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1879023
• LogD (pH = 7.4): 1.2392937
• Log P: 1.2399942
• 摩尔折射率: 100.197 cm^3
• 极化性: 39.930553 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.98
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 4