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

• ChemBase编号: 703821
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1c(c(=O)c(c[nH]1)C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)Cc1[nH]cc(c(=O)c1C)C)cccc3
• InChI: InChI=1S/C20H22N2O4/c1-12-7-21-16(13(2)18(12)23)9-22-8-15-14-5-3-4-6-17(14)26-11-20(15,10-22)19(24)25/h3-7,15H,8-11H2,1-2H3,(H,21,23)(H,24,25)/t15-,20-/m1/s1
• InChIKey: ZSQPFNZJVXDPTP-FOIQADDNSA-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]-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]-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]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1124816
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.88161516
• LogD (pH = 7.4): -0.89979184
• Log P: -0.8811647
• 摩尔折射率: 98.0913 cm^3
• 极化性: 37.374153 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.44
• LOG S: -5.94
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 3