3-({[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]carbamoyl}methyl)-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 475595
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: [n+]1(noc(c1)[O-])CC(=O)NC1CC(=O)N(C1)CCc1ccccc1
• Canonical SMILES: O=C(C[n+]1noc(c1)[O-])NC1CC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C16H18N4O4/c21-14(10-20-11-16(23)24-18-20)17-13-8-15(22)19(9-13)7-6-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H-,17,18,21,23)
• InChIKey: OKTDDHKHPGJBOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]carbamoyl}methyl)-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-({[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]carbamoyl}methyl)-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-(2-oxo-2-{[5-oxo-1-(2-phenylethyl)-3-pyrrolidinyl]amino}ethyl)-1,2,3-oxadiazol-3-ium-5-olate

理论计算性质

JChem

• Acid pKa: -2.8115742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9612672
• LogD (pH = 7.4): -3.961274
• Log P: -3.9452088
• 摩尔折射率: 115.8683 cm^3
• 极化性: 32.149204 Å^3
• 极化表面积: 102.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.57
• 极化表面积: 102.38 Å^2
• 可自由旋转的化学键: 7