(2R,6R)-4-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 618397
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)Cc1c(c(=O)c(c[nH]1)C)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1[nH]cc(c(=O)c1C)C)C(=O)O
• InChI: InChI=1S/C21H24N2O5/c1-12-7-22-17(13(2)19(12)24)9-23-8-16-15-5-4-14(27-3)6-18(15)28-11-21(16,10-23)20(25)26/h4-7,16H,8-11H2,1-3H3,(H,22,24)(H,25,26)/t16-,21-/m1/s1
• InChIKey: YRLNXJIDWBHUGL-IIBYNOLFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-11-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-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-11-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-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9767747
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0390168
• LogD (pH = 7.4): -1.0642613
• Log P: -1.0390341
• 摩尔折射率: 104.5545 cm^3
• 极化性: 39.9082 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.24
• LOG S: -5.99
• 极化表面积: 91.86 Å^2
• 可自由旋转的化学键: 4