(3S,7S)-5-(6-oxo-1,6-dihydropyridine-3-carbonyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 631843
• 分子式: C19H18N2O5
• 平均质量: 354.35662
• 单一同位素质量: 354.12157169
• SMILES: [C@@]12(CN(C(=O)c3c[nH]c(=O)cc3)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2COc2c(C1)cccc2)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C19H18N2O5/c22-16-6-5-13(8-20-16)17(23)21-9-14-10-26-15-4-2-1-3-12(15)7-19(14,11-21)18(24)25/h1-6,8,14H,7,9-11H2,(H,20,22)(H,24,25)/t14-,19+/m0/s1
• InChIKey: YMZAUXSDARFVDT-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(6-oxo-1,6-dihydropyridine-3-carbonyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• IUPAC传统名: (3S,7S)-5-(6-oxo-1H-pyridine-3-carbonyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9942126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1731635
• LogD (pH = 7.4): -2.8207347
• Log P: 0.3419184
• 摩尔折射率: 92.9874 cm^3
• 极化性: 35.268982 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.17
• 极化表面积: 99.7 Å^2
• 可自由旋转的化学键: 2