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

• ChemBase编号: 188991
• 分子式: C15H12N2O6
• 平均质量: 316.26558
• 单一同位素质量: 316.06953611
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)O)C=C3)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: OC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1cccc(c1)[N+](=O)[O-])O2
• InChI: InChI=1S/C15H12N2O6/c18-13-12-11(14(19)20)10-4-5-15(12,23-10)7-16(13)8-2-1-3-9(6-8)17(21)22/h1-6,10-12H,7H2,(H,19,20)/t10-,11?,12+,15-/m1/s1
• InChIKey: HGPZOPYXWPAUKK-GSNLGQFWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R,7R)-3-(3-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• IUPAC传统名: (1S,5R,7R)-3-(3-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid

登记号

• PubChem SID: 164244901
• PubChem CID: 16397229

理论计算性质

• Acid pKa: 3.2638133
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4636675
• LogD (pH = 7.4): -2.6800456
• Log P: 0.7534717
• 摩尔折射率: 77.0538 cm^3
• 极化性: 28.92346 Å^3
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds