2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4-carbonyl]-5-methoxyphenol

• ChemBase编号: 437388
• 分子式: C20H21NO5
• 平均质量: 355.38444
• 单一同位素质量: 355.14197278
• SMILES: N1(C(=O)c2c(cc(cc2)OC)O)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1ccc(cc1O)OC)cccc3
• InChI: InChI=1S/C20H21NO5/c1-25-13-6-7-15(17(23)8-13)19(24)21-9-16-14-4-2-3-5-18(14)26-12-20(16,10-21)11-22/h2-8,16,22-23H,9-12H2,1H3/t16-,20-/m1/s1
• InChIKey: IADNCCFKFTWLGF-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.089446
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9058052
• LogD (pH = 7.4): 1.826808
• Log P: 1.906913
• 摩尔折射率: 96.1025 cm^3
• 极化性: 36.78955 Å^3
• 极化表面积: 79.23 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: 2
• Log P: 2.35
• LOG S: -3.22
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 3