[(2S,6S)-4-(1,2-oxazole-5-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 412675
• 分子式: C16H16N2O4
• 平均质量: 300.30924
• 单一同位素质量: 300.111007
• SMILES: N1(C(=O)c2oncc2)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1ccno1)cccc3
• InChI: InChI=1S/C16H16N2O4/c19-9-16-8-18(15(20)14-5-6-17-22-14)7-12(16)11-3-1-2-4-13(11)21-10-16/h1-6,12,19H,7-10H2/t12-,16-/m1/s1
• InChIKey: TUBDQEXPLHUALP-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(1,2-oxazole-5-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-(1,2-oxazole-5-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-(isoxazol-5-ylcarbonyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0026961109
• LogD (pH = 7.4): 0.0026961842
• Log P: 0.0026961968
• 摩尔折射率: 78.9779 cm^3
• 极化性: 29.700632 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.16
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 2