8-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 835703
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CCC2(CN(C(=O)C2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)Cc1cc(=O)n2c([nH]1)cc(n2)C)C
• InChI: InChI=1S/C20H29N5O2/c1-14(2)11-24-13-20(10-19(24)27)4-6-23(7-5-20)12-16-9-18(26)25-17(21-16)8-15(3)22-25/h8-9,14,21H,4-7,10-13H2,1-3H3
• InChIKey: JTAYYTHLERYXOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-({2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-isobutyl-8-[(2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 10.656213
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4274511
• LogD (pH = 7.4): 0.2867085
• Log P: 0.7851238
• 摩尔折射率: 106.8133 cm^3
• 极化性: 39.871986 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.22
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 4