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

• ChemBase编号: 581273
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)Cc1cc(=O)n2c([nH]1)cc(n2)C)C
• InChI: InChI=1S/C21H29N5O2/c1-15(2)4-7-25-14-21(12-20(25)28)5-8-24(9-6-21)13-17-11-19(27)26-18(22-17)10-16(3)23-26/h4,10-11,22H,5-9,12-14H2,1-3H3
• InChIKey: HCLJFPBRERFLON-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-(3-methylbut-2-en-1-yl)-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-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methyl-2-buten-1-yl)-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): -1.3105078
• LogD (pH = 7.4): 0.4036515
• Log P: 0.90206677
• 摩尔折射率: 112.1873 cm^3
• 极化性: 41.466503 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: 2.03
• LOG S: -3.73
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 4