3-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 845232
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c12n(ncc1CN1CCC3(CC1)CCC(=O)NCC3)c(cc(n2)C)C
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C19H27N5O/c1-14-11-15(2)24-18(22-14)16(12-21-24)13-23-9-6-19(7-10-23)4-3-17(25)20-8-5-19/h11-12H,3-10,13H2,1-2H3,(H,20,25)
• InChIKey: SQARZZXAQANPKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.328139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8428552
• LogD (pH = 7.4): -0.07107602
• Log P: 0.87482935
• 摩尔折射率: 109.0779 cm^3
• 极化性: 37.445816 Å^3
• 极化表面积: 62.53 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: 0.14
• LOG S: -3.12
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 2