(1S,6R)-9-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 462137
• 分子式: C19H18FN5O
• 平均质量: 351.3775232
• 单一同位素质量: 351.14953844
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)c1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C19H18FN5O/c20-15-4-2-1-3-14(15)16-10-19(25-17(23-16)7-8-22-25)24-12-5-6-13(24)11-21-18(26)9-12/h1-4,7-8,10,12-13H,5-6,9,11H2,(H,21,26)/t12-,13+/m1/s1
• InChIKey: NUFPRRUSBJIRFO-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.5759325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.511586
• LogD (pH = 7.4): 2.5116205
• Log P: 2.5116212
• 摩尔折射率: 104.8514 cm^3
• 极化性: 36.778076 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: 3
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.79
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 2