(2R,6R)-4-[(2,3-dimethoxyphenyl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 622456
• 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(OC1)cccc3)CN(C2)Cc1c(c(OC)ccc1)OC)C(=O)O
• Canonical SMILES: COc1c(cccc1OC)CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C21H23NO5/c1-25-18-9-5-6-14(19(18)26-2)10-22-11-16-15-7-3-4-8-17(15)27-13-21(16,12-22)20(23)24/h3-9,16H,10-13H2,1-2H3,(H,23,24)/t16-,21-/m1/s1
• InChIKey: OQBLCQALNSJSDS-IIBYNOLFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(2,3-dimethoxyphenyl)methyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-4-[(2,3-dimethoxyphenyl)methyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-(2,3-dimethoxybenzyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8722177
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.21250354
• LogD (pH = 7.4): -0.21958393
• Log P: -0.21214439
• 摩尔折射率: 100.1982 cm^3
• 极化性: 39.111446 Å^3
• 极化表面积: 68.23 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: 1
• Log P: 3.09
• LOG S: -6.6
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5