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

• ChemBase编号: 594143
• 分子式: C22H25NO5
• 平均质量: 383.4376
• 单一同位素质量: 383.17327291
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1cc(c(cc1)OCC)CO)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1CO)CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C22H25NO5/c1-2-27-19-8-7-15(9-16(19)12-24)10-23-11-18-17-5-3-4-6-20(17)28-14-22(18,13-23)21(25)26/h3-9,18,24H,2,10-14H2,1H3,(H,25,26)/t18-,22-/m1/s1
• InChIKey: BPAOJCXEMKCHOL-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-{[4-ethoxy-3-(hydroxymethyl)phenyl]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-{[4-ethoxy-3-(hydroxymethyl)phenyl]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-[4-ethoxy-3-(hydroxymethyl)benzyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9082165
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.46566024
• LogD (pH = 7.4): -0.46903533
• Log P: -0.46514904
• 摩尔折射率: 105.2995 cm^3
• 极化性: 40.88625 Å^3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.62
• LOG S: -6.3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 6