7-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 496829
• 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)NC3)CCC1)c(cc(n2)C)C
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C16H19N5O3/c1-10-6-11(2)21-13(18-10)7-12(19-21)14(22)20-5-3-4-16(9-20)8-17-15(23)24-16/h6-7H,3-5,8-9H2,1-2H3,(H,17,23)
• InChIKey: JSTDHEQTUCZSBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.269579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5267048
• LogD (pH = 7.4): 0.52670383
• Log P: 0.5267091
• 摩尔折射率: 96.1636 cm^3
• 极化性: 32.192867 Å^3
• 极化表面积: 88.83 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: -0.41
• LOG S: -2.56
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 1