[(2S,6S)-4-(5-methyl-1,2-oxazole-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 842546
• 分子式: C17H18N2O4
• 平均质量: 314.33582
• 单一同位素质量: 314.12665707
• SMILES: N1(C(=O)c2noc(c2)C)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1noc(c1)C)cccc3
• InChI: InChI=1S/C17H18N2O4/c1-11-6-14(18-23-11)16(21)19-7-13-12-4-2-3-5-15(12)22-10-17(13,8-19)9-20/h2-6,13,20H,7-10H2,1H3/t13-,17-/m1/s1
• InChIKey: FPIJRJNTXJCONT-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(5-methyl-1,2-oxazole-3-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-(5-methyl-1,2-oxazole-3-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-[(5-methylisoxazol-3-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6681067
• LogD (pH = 7.4): 0.66810673
• Log P: 0.66810673
• 摩尔折射率: 83.8781 cm^3
• 极化性: 31.456821 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: 0.03
• LOG S: -2.83
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 2