N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 612823
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: n12c(cc(n1)CNC(=O)C1C3(OC(=O)C1)CCCC3)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)C1CC(=O)OC21CCCC2)C
• InChI: InChI=1S/C20H30N4O3/c1-14(2)12-23-7-8-24-16(13-23)9-15(22-24)11-21-19(26)17-10-18(25)27-20(17)5-3-4-6-20/h9,14,17H,3-8,10-13H2,1-2H3,(H,21,26)
• InChIKey: DQUAKFVXFUKTLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0296135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1163368
• LogD (pH = 7.4): 0.6519581
• Log P: 1.3913885
• 摩尔折射率: 112.6049 cm^3
• 极化性: 39.69495 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.28
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5