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

• ChemBase编号: 454326
• 分子式: C18H19NO5
• 平均质量: 329.34716
• 单一同位素质量: 329.12632271
• SMILES: N1(C(=O)c2oc(cc2)OC)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1ccc(o1)OC)cccc3
• InChI: InChI=1S/C18H19NO5/c1-22-16-7-6-15(24-16)17(21)19-8-13-12-4-2-3-5-14(12)23-11-18(13,9-19)10-20/h2-7,13,20H,8-11H2,1H3/t13-,18-/m1/s1
• InChIKey: NRQDOCKPEZOCQZ-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(5-methoxyfuran-2-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-methoxyfuran-2-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-methoxy-2-furoyl)-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): 0.7100161
• LogD (pH = 7.4): 0.7100161
• Log P: 0.7100161
• 摩尔折射率: 85.7658 cm^3
• 极化性: 33.091125 Å^3
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.64
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 3