(1S,7R)-3-(2H-1,3-benzodioxol-5-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

• ChemBase编号: 121685
• 分子式: C16H13NO6
• 平均质量: 315.27752
• 单一同位素质量: 315.07428714
• SMILES: C12C(=O)N(C[C@]31O[C@H](C2C(=O)O)C=C3)c1cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)C1[C@@H]2C=C[C@@]3(C1C(=O)N(C3)c1ccc3c(c1)OCO3)O2
• InChI: InChI=1S/C16H13NO6/c18-14-13-12(15(19)20)10-3-4-16(13,23-10)6-17(14)8-1-2-9-11(5-8)22-7-21-9/h1-5,10,12-13H,6-7H2,(H,19,20)/t10-,12?,13?,16-/m1/s1
• InChIKey: SLPZEBLBIJOIBQ-VHBSBENZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216038
• PubChem CID: 16394733

理论计算性质

• Acid pKa: 3.4102864
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6410134
• LogD (pH = 7.4): -2.9635718
• Log P: 0.43672094
• 摩尔折射率: 75.496 cm^3
• 极化性: 29.48742 Å^3
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true