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

• ChemBase编号: 335561
• 分子式: C19H20N2O6
• 平均质量: 372.3719
• 单一同位素质量: 372.13213637
• SMILES: c1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)O)nc(oc1)COc1cc2c(OCO2)cc1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H20N2O6/c22-13-5-11-1-2-12(6-13)21(11)19(23)15-8-25-18(20-15)9-24-14-3-4-16-17(7-14)27-10-26-16/h3-4,7-8,11-13,22H,1-2,5-6,9-10H2/t11-,12+,13+
• InChIKey: FJILUYHSOVYJIQ-ITGUQSILSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.77
• 极化表面积: 94.26 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.159075
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7055729
• LogD (pH = 7.4): 0.7055729
• Log P: 0.7055729
• 摩尔折射率: 92.0426 cm^3
• 极化性: 35.909294 Å^3
• 极化表面积: 94.26 Å^2
• 可自由旋转的化学键: 4