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

• ChemBase编号: 450839
• 分子式: C19H19N3O5
• 平均质量: 369.37126
• 单一同位素质量: 369.13247072
• SMILES: [C@@]12(CN(C(=O)c3nn(c(=O)cc3)C)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)n(n1)C
• InChI: InChI=1S/C19H19N3O5/c1-21-16(23)7-6-14(20-21)17(24)22-9-13-10-27-15-5-3-2-4-12(15)8-19(13,11-22)18(25)26/h2-7,13H,8-11H2,1H3,(H,25,26)/t13-,19+/m0/s1
• InChIKey: GNKZMVDVRMHETL-ORAYPTAESA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(1-methyl-6-oxo-1,6-dihydropyridazine-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-(1-methyl-6-oxopyridazine-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-[(1-methyl-6-oxo-1,6-dihydropyridazin-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: 3.948926
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.78220433
• LogD (pH = 7.4): -2.4112556
• Log P: 0.77637523
• 摩尔折射率: 96.0719 cm^3
• 极化性: 36.265575 Å^3
• 极化表面积: 99.51 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: 6
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.28
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 2