(1S,7R)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

• ChemBase编号: 121686
• 分子式: C15H14N2O4
• 平均质量: 286.28266
• 单一同位素质量: 286.09535694
• SMILES: C12[C@]3(O[C@H](C2C(=O)O)C=C3)CN(C1=O)Cc1cnccc1
• Canonical SMILES: OC(=O)C1[C@@H]2C=C[C@@]3(C1C(=O)N(C3)Cc1cccnc1)O2
• InChI: InChI=1S/C15H14N2O4/c18-13-12-11(14(19)20)10-3-4-15(12,21-10)8-17(13)7-9-2-1-5-16-6-9/h1-6,10-12H,7-8H2,(H,19,20)/t10-,11?,12?,15-/m1/s1
• InChIKey: SADYJQNJLLWXCC-TVRADYJESA-N

名称和登记号

名称

• IUPAC标准名: (1S,7R)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• IUPAC传统名: (1S,7R)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• 别名: (3aS,6R)-1-oxo-2-(pyridin-3-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid

登记号

• PubChem SID: 162216039
• PubChem CID: 16394734

理论计算性质

• Acid pKa: 3.69782
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9448246
• LogD (pH = 7.4): -3.5135534
• Log P: -1.2868166
• 摩尔折射率: 72.4072 cm^3
• 极化性: 27.904861 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true