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

• ChemBase编号: 605347
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1CC2(C(=O)N(C(C)C)CCC2)CC1
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)Cc1cc(=O)n2c([nH]1)ncn2)C
• InChI: InChI=1S/C17H24N6O2/c1-12(2)22-6-3-4-17(15(22)25)5-7-21(10-17)9-13-8-14(24)23-16(20-13)18-11-19-23/h8,11-12H,3-7,9-10H2,1-2H3,(H,18,19,20)
• InChIKey: ZKSXTVGTKDKTIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-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-isopropyl-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: 10.426919
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1126776
• LogD (pH = 7.4): -0.34162793
• Log P: 0.6032072
• 摩尔折射率: 97.0909 cm^3
• 极化性: 35.422203 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.57
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 3