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

• ChemBase编号: 313255
• 分子式: C21H21NO6
• 平均质量: 383.39454
• 单一同位素质量: 383.1368874
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)Cc1c(C(=O)O)cccc1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1ccccc1C(=O)O)C(=O)O
• InChI: InChI=1S/C21H21NO6/c1-27-14-6-7-16-17-10-22(9-13-4-2-3-5-15(13)19(23)24)11-21(17,20(25)26)12-28-18(16)8-14/h2-8,17H,9-12H2,1H3,(H,23,24)(H,25,26)/t17-,21-/m1/s1
• InChIKey: BNJKRLOSJFYBCF-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(2-carboxyphenyl)methyl]-11-methoxy-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-carboxyphenyl)methyl]-11-methoxy-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-carboxybenzyl)-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.637923
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.5214756
• LogD (pH = 7.4): -3.8105395
• Log P: -0.637622
• 摩尔折射率: 100.9912 cm^3
• 极化性: 38.95115 Å^3
• 极化表面积: 96.3 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: 7
• 质子供体: 2
• Log P: 2.83
• LOG S: -6.48
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 5