(1R,3S,5S)-8-(5-phenyl-1,2-oxazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 634903
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: c1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)O)noc(c1)c1ccccc1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C17H18N2O3/c20-14-8-12-6-7-13(9-14)19(12)17(21)15-10-16(22-18-15)11-4-2-1-3-5-11/h1-5,10,12-14,20H,6-9H2/t12-,13+,14+
• InChIKey: KWIXGURPDRLRJH-WDNDVIMCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-(5-phenyl-1,2-oxazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-(5-phenyl-1,2-oxazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-[(5-phenylisoxazol-3-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4322517
• LogD (pH = 7.4): 1.4322517
• Log P: 1.4322517
• 摩尔折射率: 81.6192 cm^3
• 极化性: 32.161243 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -1.91
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2