(1S,6R)-9-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 560039
• 分子式: C17H19FN4O
• 平均质量: 314.3573632
• 单一同位素质量: 314.15428947
• SMILES: c1(CN2[C@H]3CC(=O)NC[C@@H]2CC3)c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C17H19FN4O/c18-13-3-1-11(2-4-13)17-12(8-20-21-17)10-22-14-5-6-15(22)9-19-16(23)7-14/h1-4,8,14-15H,5-7,9-10H2,(H,19,23)(H,20,21)/t14-,15+/m1/s1
• InChIKey: XWUAROBTWYNSGB-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.04964
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2886724
• LogD (pH = 7.4): 0.33243915
• Log P: 1.8801403
• 摩尔折射率: 85.684 cm^3
• 极化性: 33.738266 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.72
• LOG S: -2.96
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3