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

• ChemBase编号: 379823
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1CC2(C(=O)N(CC3CCC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1cc(=O)n2c([nH]1)ncn2)CC1CCC1
• InChI: InChI=1S/C19H26N6O2/c26-16-9-15(22-18-20-13-21-25(16)18)11-23-8-6-19(12-23)5-2-7-24(17(19)27)10-14-3-1-4-14/h9,13-14H,1-8,10-12H2,(H,20,21,22)
• InChIKey: MZEBDLJNAZFFHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-({7-oxo-4H,7H-[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-oxo-4H-[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-oxo-4,7-dihydro[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: 10.427497
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6890163
• LogD (pH = 7.4): 0.08005201
• Log P: 1.0549701
• 摩尔折射率: 104.4665 cm^3
• 极化性: 38.371693 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.26
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 4