(1R,5S,8R)-3-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase编号: 572300
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)CN1C[C@H]2[C@H]([C@@H](C1)CC2)O
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CN1C[C@@H]2CC[C@H](C1)[C@@H]2O)C
• InChI: InChI=1S/C19H24FN3O/c1-12-18(11-22-9-14-3-4-15(10-22)19(14)24)13(2)23(21-12)17-7-5-16(20)6-8-17/h5-8,14-15,19,24H,3-4,9-11H2,1-2H3/t14-,15+,19+
• InChIKey: XKFYSVVTLLHVCR-QWHZDKJVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-3-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC传统名: (1R,5S,8R)-3-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}-3-azabicyclo[3.2.1]octan-8-ol
• 别名: (8-syn)-3-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-3-azabicyclo[3.2.1]octan-8-ol

理论计算性质

JChem

• Acid pKa: 14.615687
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.755175
• LogD (pH = 7.4): 0.94295865
• Log P: 2.2870753
• 摩尔折射率: 93.6749 cm^3
• 极化性: 35.99508 Å^3
• 极化表面积: 41.29 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: 2.2
• LOG S: -2.47
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3