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

• ChemBase编号: 705095
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CC2(C(=O)N(C(C)C)CCC2)CC1
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)Cc1cc(=O)n2c([nH]1)cc(n2)C)C
• InChI: InChI=1S/C19H27N5O2/c1-13(2)23-7-4-5-19(18(23)26)6-8-22(12-19)11-15-10-17(25)24-16(20-15)9-14(3)21-24/h9-10,13,20H,4-8,11-12H2,1-3H3
• InChIKey: GBZPFYFFMDYPIC-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]pyrimidin-5-yl}methyl)-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]pyrimidin-5-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-2-[(2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 10.657167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0317316
• LogD (pH = 7.4): -0.27709296
• Log P: 0.826138
• 摩尔折射率: 102.2883 cm^3
• 极化性: 38.034576 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.78
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 3