3-(2-oxo-2-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}ethyl)-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 848926
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)c1ncccn1)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C17H22N6O3/c24-15(11-23-12-16(25)26-20-23)22-9-4-14(10-22)13-2-7-21(8-3-13)17-18-5-1-6-19-17/h1,5-6,12-14H,2-4,7-11H2
• InChIKey: HQHCCDNLHDJCRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}ethyl)-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-(2-oxo-2-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}ethyl)-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-(2-oxo-2-{3-[1-(2-pyrimidinyl)-4-piperidinyl]-1-pyrrolidinyl}ethyl)-1,2,3-oxadiazol-3-ium-5-olate

理论计算性质

JChem

• Acid pKa: -2.5516453
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.6047657
• LogD (pH = 7.4): -3.602543
• Log P: -5.0448303
• 摩尔折射率: 126.0925 cm^3
• 极化性: 35.098156 Å^3
• 极化表面积: 102.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.13
• LOG S: -3.24
• 极化表面积: 102.3 Å^2
• 可自由旋转的化学键: 5