3-methyl-7-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 336364
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)Cc1cc(=O)n2c([nH]1)cc(n2)C
• InChI: InChI=1S/C15H19N5O3/c1-10-5-12-16-11(6-13(21)20(12)17-10)7-19-4-3-15(9-19)8-18(2)14(22)23-15/h5-6,16H,3-4,7-9H2,1-2H3
• InChIKey: HBRRFPPOWQAODZ-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]pyrimidin-5-yl}methyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-({2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 2-methyl-5-[(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]non-7-yl)methyl]pyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.655986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1248214
• LogD (pH = 7.4): -0.5844921
• Log P: -0.33387837
• 摩尔折射率: 84.9091 cm^3
• 极化性: 31.425 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -1.71
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 2