2-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1-oxaspiro[4.5]decane-4-carboxamide

• ChemBase编号: 764338
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n12nc(cc1CNCC2)CNC(=O)C1C2(OC(=O)C1)CCCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H24N4O3/c22-15-9-14(17(24-15)4-2-1-3-5-17)16(23)19-10-12-8-13-11-18-6-7-21(13)20-12/h8,14,18H,1-7,9-11H2,(H,19,23)
• InChIKey: WXLVUQLDOWVIJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1-oxaspiro[4.5]decane-4-carboxamide
• IUPAC传统名: 2-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1-oxaspiro[4.5]decane-4-carboxamide
• 别名: 2-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1-oxaspiro[4.5]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.877414
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8863317
• LogD (pH = 7.4): -0.21800412
• Log P: 0.20860605
• 摩尔折射率: 98.167 cm^3
• 极化性: 34.19155 Å^3
• 极化表面积: 85.25 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: 2
• Log P: -1.23
• LOG S: -1.88
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 3