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

• ChemBase编号: 393355
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C19H21N7O2/c27-17-7-14(23-19-21-12-22-26(17)19)10-24-8-13-4-5-15(24)11-25(9-13)18(28)16-3-1-2-6-20-16/h1-3,6-7,12-13,15H,4-5,8-11H2,(H,21,22,23)/t13-,15-/m1/s1
• InChIKey: QGBLDMVLGJVEEH-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 5-{[(1R*,5R*)-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.419862
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7522102
• LogD (pH = 7.4): 0.4511546
• Log P: 0.54436755
• 摩尔折射率: 105.5949 cm^3
• 极化性: 38.390446 Å^3
• 极化表面积: 96.25 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: 6
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.28
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 3