(1R,5S,8S)-3-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase编号: 621771
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: n1(nc(cc1C)C)c1c(CN2C[C@@H]3[C@@H]([C@H](C2)CC3)O)cc(cc1)F
• Canonical SMILES: O[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cc(F)ccc1n1nc(cc1C)C
• InChI: InChI=1S/C19H24FN3O/c1-12-7-13(2)23(21-12)18-6-5-17(20)8-16(18)11-22-9-14-3-4-15(10-22)19(14)24/h5-8,14-15,19,24H,3-4,9-11H2,1-2H3/t14-,15+,19+
• InChIKey: MYKQAMMGPSUKLI-QWHZDKJVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-3-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC传统名: (1R,5S,8S)-3-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}-3-azabicyclo[3.2.1]octan-8-ol
• 别名: (8-syn)-3-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]-3-azabicyclo[3.2.1]octan-8-ol

理论计算性质

JChem

• Acid pKa: 14.615686
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.48148602
• LogD (pH = 7.4): 1.2868118
• Log P: 2.2870753
• 摩尔折射率: 93.6749 cm^3
• 极化性: 35.99557 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