1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}ethan-1-one

• ChemBase编号: 679899
• 分子式: C16H22N6O4
• 平均质量: 362.38368
• 单一同位素质量: 362.17025321
• SMILES: n12c(nc(n2)CC(=O)N2CC3(OCC2)CNCCOC3)nc(cc1O)C
• Canonical SMILES: O=C(N1CCOC2(C1)CNCCOC2)Cc1nn2c(n1)nc(cc2O)C
• InChI: InChI=1S/C16H22N6O4/c1-11-6-14(24)22-15(18-11)19-12(20-22)7-13(23)21-3-5-26-16(9-21)8-17-2-4-25-10-16/h6,17,24H,2-5,7-10H2,1H3
• InChIKey: CXJBKMRHHUSFFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}ethan-1-one
• IUPAC传统名: 1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}ethanone
• 别名: 2-[2-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-yl)-2-oxoethyl]-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

理论计算性质

JChem

• Acid pKa: 8.646778
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.8708467
• LogD (pH = 7.4): -2.277298
• Log P: -1.6570646
• 摩尔折射率: 102.4479 cm^3
• 极化性: 35.10403 Å^3
• 极化表面积: 114.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -0.27
• LOG S: -2.92
• 极化表面积: 114.11 Å^2
• 可自由旋转的化学键: 2