(2R,6R)-4-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 522001
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(=O)[nH]c(cc3)C(C)C)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)C(=O)c1ccc([nH]c1=O)C(C)C)cccc3
• InChI: InChI=1S/C21H22N2O5/c1-12(2)16-8-7-14(18(24)22-16)19(25)23-9-15-13-5-3-4-6-17(13)28-11-21(15,10-23)20(26)27/h3-8,12,15H,9-11H2,1-2H3,(H,22,24)(H,26,27)/t15-,21-/m1/s1
• InChIKey: FGHLJODTGZNKSD-QVKFZJNVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]-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-(6-isopropyl-2-oxo-1H-pyridine-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(6-isopropyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.826293
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.42336378
• LogD (pH = 7.4): -1.9968548
• Log P: 1.2534577
• 摩尔折射率: 103.221 cm^3
• 极化性: 38.932514 Å^3
• 极化表面积: 95.94 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: 1.78
• LOG S: -3.51
• 极化表面积: 99.7 Å^2
• 可自由旋转的化学键: 3