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

• ChemBase编号: 780030
• 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)cc(cc3)OC)CN(C2)Cc1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1ccccc1OC)C(=O)O
• InChI: InChI=1S/C21H23NO5/c1-25-15-7-8-16-17-11-22(10-14-5-3-4-6-18(14)26-2)12-21(17,20(23)24)13-27-19(16)9-15/h3-9,17H,10-13H2,1-2H3,(H,23,24)/t17-,21-/m1/s1
• InChIKey: UJJYZUGYUBSKFU-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-4-[(2-methoxyphenyl)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)-11-methoxy-4-[(2-methoxyphenyl)methyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-7-methoxy-2-(2-methoxybenzyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9786286
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.21276674
• LogD (pH = 7.4): -0.21722269
• Log P: -0.21217957
• 摩尔折射率: 100.1982 cm^3
• 极化性: 39.10993 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: 3.06
• LOG S: -6.58
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5