1-{2,7-diazaspiro[4.5]decan-7-yl}-2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)ethan-1-one

• ChemBase编号: 732042
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: n12c(nc(n2)SCC(=O)N2CC3(CNCC3)CCC2)nc(cc1O)C
• Canonical SMILES: O=C(N1CCCC2(C1)CNCC2)CSc1nn2c(n1)nc(cc2O)C
• InChI: InChI=1S/C16H22N6O2S/c1-11-7-12(23)22-14(18-11)19-15(20-22)25-8-13(24)21-6-2-3-16(10-21)4-5-17-9-16/h7,17,23H,2-6,8-10H2,1H3
• InChIKey: PIGUWGLAFQUQSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,7-diazaspiro[4.5]decan-7-yl}-2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)ethan-1-one
• IUPAC传统名: 1-{2,7-diazaspiro[4.5]decan-7-yl}-2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)ethanone
• 别名: 2-{[2-(2,7-diazaspiro[4.5]dec-7-yl)-2-oxoethyl]thio}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

理论计算性质

JChem

• Acid pKa: 8.22588
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.626182
• LogD (pH = 7.4): -1.1962502
• Log P: -0.36053255
• 摩尔折射率: 107.4702 cm^3
• 极化性: 36.719902 Å^3
• 极化表面积: 95.65 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: 6
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.07
• 极化表面积: 95.65 Å^2
• 可自由旋转的化学键: 3