(1R,5S)-3-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 823367
• 分子式: C17H19FN4O
• 平均质量: 314.3573632
• 单一同位素质量: 314.15428947
• SMILES: n1(ncc(c1)CN1C[C@@H]2C(=O)N[C@H](C1)CC2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN1C[C@@H]2CC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C17H19FN4O/c18-14-2-1-3-16(6-14)22-9-12(7-19-22)8-21-10-13-4-5-15(11-21)20-17(13)23/h1-3,6-7,9,13,15H,4-5,8,10-11H2,(H,20,23)/t13-,15+/m1/s1
• InChIKey: GVXKAZAQFBYMRZ-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1R,5S)-3-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1R*,5S*)-3-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 13.9302225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7734751
• LogD (pH = 7.4): 0.9886766
• Log P: 1.6771567
• 摩尔折射率: 85.8268 cm^3
• 极化性: 33.072502 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 0.47
• LOG S: -1.89
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3