7-(cyclobutylmethyl)-2-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 659303
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1CC2(C(=O)N(CC3CCC3)CCC2)CC1
• Canonical SMILES: Cc1nn2c(n1)nc(cc2O)CN1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C20H28N6O2/c1-14-21-19-22-16(10-17(27)26(19)23-14)12-24-9-7-20(13-24)6-3-8-25(18(20)28)11-15-4-2-5-15/h10,15,27H,2-9,11-13H2,1H3
• InChIKey: FVAATQOXLHSKSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(7-hydroxy-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 7.6175413
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.1673833
• LogD (pH = 7.4): 1.3907294
• Log P: 1.3077445
• 摩尔折射率: 116.6399 cm^3
• 极化性: 40.246735 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.9
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 4