3-methyl-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: 773364
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: n12c(=O)c(C(=O)N3CC4(OC(=O)N(C4)C)CCC3)c[nH]c1cc(n2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)C(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C16H19N5O4/c1-10-6-12-17-7-11(14(23)21(12)18-10)13(22)20-5-3-4-16(9-20)8-19(2)15(24)25-16/h6-7,17H,3-5,8-9H2,1-2H3
• InChIKey: ZXDYSTUWDGHGAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-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: 3-methyl-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: 3-methyl-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: 10.882444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4527743
• LogD (pH = 7.4): -0.45290825
• Log P: -0.45277238
• 摩尔折射率: 88.154 cm^3
• 极化性: 33.016323 Å^3
• 极化表面积: 96.77 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: 1
• Log P: -1.34
• LOG S: -1.88
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 1