1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethan-1-one

• ChemBase编号: 861047
• 分子式: C17H24N6O4
• 平均质量: 376.41026
• 单一同位素质量: 376.18590328
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C17H24N6O4/c24-16(9-27-15-4-3-14-19-18-13-23(14)20-15)22-7-8-26-12-17(25,11-22)10-21-5-1-2-6-21/h3-4,13,25H,1-2,5-12H2
• InChIKey: LPUWTQNDNBOLKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethan-1-one
• IUPAC传统名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethanone
• 别名: 6-(pyrrolidin-1-ylmethyl)-4-[([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.264199
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -4.4961686
• LogD (pH = 7.4): -2.946507
• Log P: -1.2529247
• 摩尔折射率: 108.9534 cm^3
• 极化性: 37.001095 Å^3
• 极化表面积: 105.32 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: 8
• 质子供体: 1
• Log P: -0.79
• LOG S: -1.74
• 极化表面积: 105.32 Å^2
• 可自由旋转的化学键: 5