2-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 844841
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n12c(=O)c(C(=O)N3CC4(C(=O)N(C(C)C)CCC4)CC3)c[nH]c1cc(n2)C
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)C(=O)c1c[nH]c2n(c1=O)nc(c2)C)C
• InChI: InChI=1S/C19H25N5O3/c1-12(2)23-7-4-5-19(18(23)27)6-8-22(11-19)16(25)14-10-20-15-9-13(3)21-24(15)17(14)26/h9-10,12,20H,4-8,11H2,1-3H3
• InChIKey: XTKBEPMZVTZILS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.883295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18987897
• LogD (pH = 7.4): 0.18974574
• Log P: 0.18988134
• 摩尔折射率: 100.8886 cm^3
• 极化性: 37.762543 Å^3
• 极化表面积: 87.54 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: 4
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.82
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 2