2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)-1-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethan-1-one

• ChemBase编号: 684178
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: n12c(nc(n2)SCC(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)O)nc(cc1O)C
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CSc1nn2c(n1)nc(cc2O)C
• InChI: InChI=1S/C15H19N5O3S/c1-8-4-12(22)20-14(16-8)17-15(18-20)24-7-13(23)19-9-2-3-10(19)6-11(21)5-9/h4,9-11,21-22H,2-3,5-7H2,1H3/t9-,10+,11+
• InChIKey: GPNNKYQOPROKJF-URLYPYJESA-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}sulfanyl)-1-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethan-1-one
• IUPAC传统名: 2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)-1-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone
• 别名: 2-({2-[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-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: 8.226562
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.08630056
• LogD (pH = 7.4): 0.02780237
• Log P: 0.08710174
• 摩尔折射率: 100.589 cm^3
• 极化性: 34.024693 Å^3
• 极化表面积: 103.85 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: 0.26
• LOG S: -3.28
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 3