(2R,6R)-4-[(3-hydroxy-4-methoxyphenyl)methyl]-10-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 413699
• 分子式: C21H23NO6
• 平均质量: 385.41042
• 单一同位素质量: 385.15253746
• SMILES: [C@]12([C@@H](c3c(OC1)c(OC)ccc3)CN(C2)Cc1cc(c(cc1)OC)O)C(=O)O
• Canonical SMILES: COc1ccc(cc1O)CN1C[C@H]2[C@@](C1)(COc1c2cccc1OC)C(=O)O
• InChI: InChI=1S/C21H23NO6/c1-26-17-7-6-13(8-16(17)23)9-22-10-15-14-4-3-5-18(27-2)19(14)28-12-21(15,11-22)20(24)25/h3-8,15,23H,9-12H2,1-2H3,(H,24,25)/t15-,21-/m1/s1
• InChIKey: JBWXFSGGNDVYMB-QVKFZJNVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(3-hydroxy-4-methoxyphenyl)methyl]-10-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-[(3-hydroxy-4-methoxyphenyl)methyl]-10-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-(3-hydroxy-4-methoxybenzyl)-6-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7341154
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.5155158
• LogD (pH = 7.4): -0.5362253
• Log P: -0.51569825
• 摩尔折射率: 102.1791 cm^3
• 极化性: 39.740208 Å^3
• 极化表面积: 88.46 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: 2.14
• LOG S: -5.91
• 极化表面积: 88.46 Å^2
• 可自由旋转的化学键: 5