7-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 563041
• 分子式: C15H17N5O4
• 平均质量: 331.32658
• 单一同位素质量: 331.12805405
• SMILES: n12c(=O)c(C(=O)N3CC4(OC(=O)NC4)CCC3)c[nH]c1cc(n2)C
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C15H17N5O4/c1-9-5-11-16-6-10(13(22)20(11)18-9)12(21)19-4-2-3-15(8-19)7-17-14(23)24-15/h5-6,16H,2-4,7-8H2,1H3,(H,17,23)
• InChIKey: WWVIQDMSNGHPIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 10.868169
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.67645043
• LogD (pH = 7.4): -0.67658854
• Log P: -0.67644846
• 摩尔折射率: 83.2573 cm^3
• 极化性: 31.19421 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.28
• LOG S: -1.83
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 1