(1R,5S)-6-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane

• ChemBase编号: 609134
• 分子式: C18H22FN3
• 平均质量: 299.3857832
• 单一同位素质量: 299.17977594
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN1[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1F)CN1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C18H22FN3/c1-21-11-14(12-22-10-13-5-4-6-15(22)9-13)18(20-21)16-7-2-3-8-17(16)19/h2-3,7-8,11,13,15H,4-6,9-10,12H2,1H3/t13-,15+/m1/s1
• InChIKey: XKCZUKPOBYPZRB-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-{[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.43161276
• LogD (pH = 7.4): 1.8455485
• Log P: 3.7644222
• 摩尔折射率: 97.6379 cm^3
• 极化性: 34.308407 Å^3
• 极化表面积: 21.06 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: 0
• Log P: 3.58
• LOG S: -3.66
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3