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

• ChemBase编号: 627315
• 分子式: C15H22N4O4
• 平均质量: 322.35958
• 单一同位素质量: 322.1641052
• SMILES: [n+]1(noc(c1)[O-])CC(=O)NC1CC(=O)N(C1)CC1CCCCC1
• Canonical SMILES: O=C(C[n+]1noc(c1)[O-])NC1CC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C15H22N4O4/c20-13(9-19-10-15(22)23-17-19)16-12-6-14(21)18(8-12)7-11-4-2-1-3-5-11/h10-12H,1-9H2,(H-,16,17,20,22)
• InChIKey: JNUIPBGRNBOLNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -2.770972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8601184
• LogD (pH = 7.4): -3.8601243
• Log P: -3.8582428
• 摩尔折射率: 112.2457 cm^3
• 极化性: 31.077713 Å^3
• 极化表面积: 102.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.99
• 极化表面积: 102.38 Å^2
• 可自由旋转的化学键: 6