8-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 839889
• 分子式: C15H20N6O3
• 平均质量: 332.3577
• 单一同位素质量: 332.15968853
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)Cc1cc(O)n2c(n1)nc(n2)C
• InChI: InChI=1S/C15H20N6O3/c1-10-16-13-17-11(7-12(22)21(13)18-10)8-20-5-3-15(4-6-20)9-19(2)14(23)24-15/h7,22H,3-6,8-9H2,1-2H3
• InChIKey: KLKXSSMVUNODGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(7-hydroxy-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 7.600214
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.69806045
• LogD (pH = 7.4): 0.04181801
• Log P: 0.09600842
• 摩尔折射率: 96.7505 cm^3
• 极化性: 32.533787 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: -0.29
• LOG S: -1.68
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 2