3-methyl-7-(2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 440063
• 分子式: C14H16N6O4
• 平均质量: 332.31464
• 单一同位素质量: 332.12330302
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C14H16N6O4/c1-18-7-14(24-13(18)22)4-5-19(8-14)12(21)6-23-11-3-2-10-16-15-9-20(10)17-11/h2-3,9H,4-8H2,1H3
• InChIKey: AZDWPGADTUWYHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-(2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 16.49717
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1870729
• LogD (pH = 7.4): -1.187025
• Log P: -1.1870244
• 摩尔折射率: 92.8678 cm^3
• 极化性: 30.631912 Å^3
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.7
• LOG S: -1.48
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 3