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

• ChemBase编号: 747964
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)Cc1c(C(=O)O)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1ccccc1C(=O)O)ccc(c3)OC
• InChI: InChI=1S/C21H23NO5/c1-26-15-6-7-17-18-10-22(9-14-4-2-3-5-16(14)20(24)25)11-21(18,12-23)13-27-19(17)8-15/h2-8,18,23H,9-13H2,1H3,(H,24,25)/t18-,21-/m1/s1
• InChIKey: UITZEMOOQPDUAF-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]methyl}benzoic acid
• 别名: 2-{[(3aS*,9bS*)-3a-(hydroxymethyl)-7-methoxy-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2325048
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8700733
• LogD (pH = 7.4): -0.8764495
• Log P: -0.86897767
• 摩尔折射率: 101.0487 cm^3
• 极化性: 38.95011 Å^3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.82
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 5