1-{2-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 443249
• 分子式: C13H19N7O4
• 平均质量: 337.33446
• 单一同位素质量: 337.14985212
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CC(CN(Cc2nn[nH]c2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CN1CC(=O)NC1=O)Cc1c[nH]nn1
• InChI: InChI=1S/C13H19N7O4/c21-10-5-18(4-9-3-14-17-16-9)1-2-19(6-10)12(23)8-20-7-11(22)15-13(20)24/h3,10,21H,1-2,4-8H2,(H,14,16,17)(H,15,22,24)
• InChIKey: WMPBOBHGMCKSNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{2-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 1-{2-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 8.754792
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.6052647
• LogD (pH = 7.4): -3.1904373
• Log P: -3.1621137
• 摩尔折射率: 81.7904 cm^3
• 极化性: 31.068756 Å^3
• 极化表面积: 134.76 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: 3
• Log P: -2.65
• LOG S: -0.71
• 极化表面积: 134.76 Å^2
• 可自由旋转的化学键: 4