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

• ChemBase编号: 543427
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N1CC2(C(=O)N(C(C)C)CCC2)CC1
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)C(=O)c1c[nH]c2n(c1=O)nc(n2)C)C
• InChI: InChI=1S/C18H24N6O3/c1-11(2)23-7-4-5-18(16(23)27)6-8-22(10-18)14(25)13-9-19-17-20-12(3)21-24(17)15(13)26/h9,11H,4-8,10H2,1-3H3,(H,19,20,21)
• InChIKey: BWLZKCLQOKQXQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl}-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-{2-methyl-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-2-[(2-methyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 9.970486
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9658416
• LogD (pH = 7.4): 0.96473354
• Log P: 0.9658591
• 摩尔折射率: 100.3156 cm^3
• 极化性: 36.92275 Å^3
• 极化表面积: 100.43 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: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.94
• 极化表面积: 103.67 Å^2
• 可自由旋转的化学键: 2