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

• ChemBase编号: 333899
• 分子式: C16H15F3N4O4
• 平均质量: 384.3099096
• 单一同位素质量: 384.10453964
• SMILES: [n+]1(noc(c1)[O-])CC(=O)NC1CC(=O)N(Cc2c(C(F)(F)F)cccc2)C1
• Canonical SMILES: O=C(C[n+]1noc(c1)[O-])NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H15F3N4O4/c17-16(18,19)12-4-2-1-3-10(12)6-22-7-11(5-14(22)25)20-13(24)8-23-9-15(26)27-21-23/h1-4,9,11H,5-8H2,(H-,20,21,24,26)
• InChIKey: QWVSHLXPFIOTCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -2.8384197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3720822
• LogD (pH = 7.4): -3.3722534
• Log P: -3.3536377
• 摩尔折射率: 117.087 cm^3
• 极化性: 31.671852 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: 3.05
• LOG S: -4.61
• 极化表面积: 102.38 Å^2
• 可自由旋转的化学键: 6