2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase编号: 362369
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n12c(nc(n2)CC(=O)N2CCC3(CC2)CCOCC3)nc(cc1O)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCOCC2)Cc1nn2c(n1)nc(cc2O)C
• InChI: InChI=1S/C17H23N5O3/c1-12-10-15(24)22-16(18-12)19-13(20-22)11-14(23)21-6-2-17(3-7-21)4-8-25-9-5-17/h10,24H,2-9,11H2,1H3
• InChIKey: QDEZEISKGVOXPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC传统名: 2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}ethanone
• 别名: 5-methyl-2-[2-(3-oxa-9-azaspiro[5.5]undec-9-yl)-2-oxoethyl][1,2,4]triazolo[1,5-a]pyrimidin-7-ol

理论计算性质

JChem

• Acid pKa: 8.147061
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.89210427
• LogD (pH = 7.4): 0.8237461
• Log P: 0.89305425
• 摩尔折射率: 102.7297 cm^3
• 极化性: 34.66388 Å^3
• 极化表面积: 92.85 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: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.26
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 2