ethyl 6-({2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase编号: 346139
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c12c(cnn1cc(cn2)CN1CCC2(CN(C(=O)C2)C)CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1ncc(c2)CN1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C19H25N5O3/c1-3-27-18(26)15-10-21-24-12-14(9-20-17(15)24)11-23-6-4-19(5-7-23)8-16(25)22(2)13-19/h9-10,12H,3-8,11,13H2,1-2H3
• InChIKey: KUBHUYUYGUKMDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-({2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC传统名: ethyl 6-({2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
• 别名: ethyl 6-[(2-methyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.979174
• LogD (pH = 7.4): -0.2285292
• Log P: 0.39462897
• 摩尔折射率: 111.6513 cm^3
• 极化性: 38.392063 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.43
• LOG S: -2.85
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5