3-({[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]carbamoyl}methyl)-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 517807
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: [n+]1(noc(c1)[O-])CC(=O)NC1CC(=O)N(C2Cc3c(C2)cccc3)C1
• Canonical SMILES: O=C(C[n+]1noc(c1)[O-])NC1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H18N4O4/c22-15(9-20-10-17(24)25-19-20)18-13-7-16(23)21(8-13)14-5-11-3-1-2-4-12(11)6-14/h1-4,10,13-14H,5-9H2,(H-,18,19,22,24)
• InChIKey: QCQWGYIGFQLKHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]carbamoyl}methyl)-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-({[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]carbamoyl}methyl)-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-(2-{[1-(2,3-dihydro-1H-inden-2-yl)-5-oxo-3-pyrrolidinyl]amino}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: -2.7910538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8616118
• LogD (pH = 7.4): -3.8616188
• Log P: -3.8490567
• 摩尔折射率: 118.8481 cm^3
• 极化性: 33.262627 Å^3
• 极化表面积: 102.38 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.49
• 极化表面积: 102.38 Å^2