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

• ChemBase编号: 648659
• 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)Cc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@@](C1)(COc1c2ccc(c1)OC)C(=O)O
• InChI: InChI=1S/C21H23NO5/c1-25-15-5-3-14(4-6-15)10-22-11-18-17-8-7-16(26-2)9-19(17)27-13-21(18,12-22)20(23)24/h3-9,18H,10-13H2,1-2H3,(H,23,24)/t18-,21-/m1/s1
• InChIKey: SHKDJSTUNHPRFW-WIYYLYMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8721597
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2127607
• LogD (pH = 7.4): -0.21589065
• Log P: -0.21229078
• 摩尔折射率: 100.1982 cm^3
• 极化性: 39.10969 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