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

• ChemBase编号: 690941
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n12c(nc(n2)CC(=O)N2CC3(N(CC2)C)CCN(CC3)C)nc(cc1O)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)Cc1nn2c(n1)nc(cc2O)C
• InChI: InChI=1S/C18H27N7O2/c1-13-10-16(27)25-17(19-13)20-14(21-25)11-15(26)24-9-8-23(3)18(12-24)4-6-22(2)7-5-18/h10,27H,4-9,11-12H2,1-3H3
• InChIKey: FEGRVWZXFCGDDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-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-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}ethanone
• 别名: 2-[2-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-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: 8.122147
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.7686617
• LogD (pH = 7.4): -1.436215
• Log P: -0.9039651
• 摩尔折射率: 113.4055 cm^3
• 极化性: 38.828617 Å^3
• 极化表面积: 90.1 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: 7
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.68
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 2