7-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 465565
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c12n(nc(c1)C(=O)N1CC3(OC(=O)N(C3)C)CC1)c(cc(n2)C)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C16H19N5O3/c1-10-6-11(2)21-13(17-10)7-12(18-21)14(22)20-5-4-16(9-20)8-19(3)15(23)24-16/h6-7H,4-5,8-9H2,1-3H3
• InChIKey: WHJGQKINGDQYIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Log P: 0.2330225
• 摩尔折射率: 96.4157 cm^3
• 极化性: 32.192867 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23301823
• LogD (pH = 7.4): 0.23302244

Provided by Chembridge

• Log P: -1.04
• LOG S: -2.02
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 5
• 质子供体: 0