(5S)-5-{3-oxo-3-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]propyl}imidazolidine-2,4-dione

• ChemBase编号: 711627
• 分子式: C13H18N6O3
• 平均质量: 306.32042
• 单一同位素质量: 306.14403847
• SMILES: N1C(=O)N[C@H](C1=O)CCC(=O)N1CCC(c2nnc[nH]2)CC1
• Canonical SMILES: O=C1NC(=O)[C@@H](N1)CCC(=O)N1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C13H18N6O3/c20-10(2-1-9-12(21)17-13(22)16-9)19-5-3-8(4-6-19)11-14-7-15-18-11/h7-9H,1-6H2,(H,14,15,18)(H2,16,17,21,22)/t9-/m0/s1
• InChIKey: CDSRMRANUSFXBX-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-{3-oxo-3-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]propyl}imidazolidine-2,4-dione
• IUPAC传统名: (5S)-5-{3-oxo-3-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]propyl}imidazolidine-2,4-dione
• 别名: (5S)-5-{3-oxo-3-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]propyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.443742
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2806184
• LogD (pH = 7.4): -2.284101
• Log P: -2.280352
• 摩尔折射率: 77.3539 cm^3
• 极化性: 28.858124 Å^3
• 极化表面积: 120.08 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: 5
• 质子供体: 3
• Log P: -2.09
• LOG S: -0.96
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 4