(1R,5S)-6-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 320420
• 分子式: C17H21FN4
• 平均质量: 300.3738432
• 单一同位素质量: 300.17502491
• SMILES: n1(ncc(c1)CN1C[C@@H]2CC[C@H]1CNC2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc(c1)CN1C[C@H]2CNC[C@@H]1CC2
• InChI: InChI=1S/C17H21FN4/c18-16-3-1-2-4-17(16)22-12-14(8-20-22)11-21-10-13-5-6-15(21)9-19-7-13/h1-4,8,12-13,15,19H,5-7,9-11H2/t13-,15+/m1/s1
• InChIKey: AQNZGSICXHMAMM-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5S)-6-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5S*)-6-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1772218
• LogD (pH = 7.4): -0.55136496
• Log P: 2.1773207
• 摩尔折射率: 85.7556 cm^3
• 极化性: 33.385242 Å^3
• 极化表面积: 33.09 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: 2.41
• LOG S: -2.44
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3