5-{[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 583776
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cc(=O)n2c([nH]1)cc(n2)C)C1CCC1
• InChI: InChI=1S/C20H27N5O2/c1-13-7-18-21-16(8-19(26)25(18)22-13)11-23-9-14-5-6-17(23)12-24(10-14)20(27)15-3-2-4-15/h7-8,14-15,17,21H,2-6,9-12H2,1H3/t14-,17-/m1/s1
• InChIKey: SMCORTVHFSURDS-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-{[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 5-{[(1R*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.655525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6919248
• LogD (pH = 7.4): 0.77254784
• Log P: 0.96931094
• 摩尔折射率: 104.6509 cm^3
• 极化性: 39.14977 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: 1.22
• LOG S: -2.94
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 3