7-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 739465
• 分子式: C14H18N6O3
• 平均质量: 318.33112
• 单一同位素质量: 318.14403847
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)Cc1cc(O)n2c(n1)nc(n2)C
• InChI: InChI=1S/C14H18N6O3/c1-9-15-12-16-10(5-11(21)20(12)17-9)6-19-4-3-14(8-19)7-18(2)13(22)23-14/h5,21H,3-4,6-8H2,1-2H3
• InChIKey: JZGFOBQVENORNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[(7-hydroxy-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 7.599899
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6801366
• LogD (pH = 7.4): -0.025468422
• Log P: 0.039523806
• 摩尔折射率: 91.8851 cm^3
• 极化性: 30.708164 Å^3
• 极化表面积: 96.09 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: -0.79
• LOG S: -1.15
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 2