5-{[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]methyl}-2-methoxyphenol

• ChemBase编号: 818493
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1cc(c(cc1)OC)O)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1ccc(c(c1)O)OC)cccc3
• InChI: InChI=1S/C20H23NO4/c1-24-19-7-6-14(8-17(19)23)9-21-10-16-15-4-2-3-5-18(15)25-13-20(16,11-21)12-22/h2-8,16,22-23H,9-13H2,1H3/t16-,20-/m1/s1
• InChIKey: ZGSBKXAVCXEACA-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]methyl}-2-methoxyphenol
• IUPAC传统名: 5-{[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]methyl}-2-methoxyphenol
• 别名: 5-{[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.864116
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.68986136
• LogD (pH = 7.4): 1.0814539
• Log P: 1.7841178
• 摩尔折射率: 95.7734 cm^3
• 极化性: 37.21898 Å^3
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -2.18
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 4