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

• ChemBase编号: 738194
• 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)cccc3)CN(C2)Cc1ccc(cc1)OCCO)C(=O)O
• Canonical SMILES: OCCOc1ccc(cc1)CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C21H23NO5/c23-9-10-26-16-7-5-15(6-8-16)11-22-12-18-17-3-1-2-4-19(17)27-14-21(18,13-22)20(24)25/h1-8,18,23H,9-14H2,(H,24,25)/t18-,21-/m1/s1
• InChIKey: AAVLMBFSHZUIQP-WIYYLYMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0062234
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.74548036
• LogD (pH = 7.4): -0.74728614
• Log P: -0.74477273
• 摩尔折射率: 100.0273 cm^3
• 极化性: 39.054287 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: 2.29
• LOG S: -5.92
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 6