2-cyclopentyl-9-({7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 466795
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1CCC2(CN(C(=O)CC2)C2CCCC2)CC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)Cc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C20H28N6O2/c27-17-5-6-20(13-25(17)16-3-1-2-4-16)7-9-24(10-8-20)12-15-11-18(28)26-19(23-15)21-14-22-26/h11,14,16H,1-10,12-13H2,(H,21,22,23)
• InChIKey: FNMXFRXQSOXBSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-({7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-({7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[(7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 10.4215355
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.053245
• LogD (pH = 7.4): 0.64809304
• Log P: 1.1171604
• 摩尔折射率: 108.8859 cm^3
• 极化性: 40.20626 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: 1.72
• LOG S: -3.47
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 3