(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane

• ChemBase编号: 708114
• 分子式: C23H23FN4O
• 平均质量: 390.4533232
• 单一同位素质量: 390.1855896
• SMILES: c1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)c2cc(c(cc2)F)C)cc(n[nH]1)c1ccncc1
• Canonical SMILES: O=C(N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C23H23FN4O/c1-14-10-16(2-5-20(14)24)17-11-18-3-4-19(12-17)28(18)23(29)22-13-21(26-27-22)15-6-8-25-9-7-15/h2,5-10,13,17-19H,3-4,11-12H2,1H3,(H,26,27)/t17-,18+,19-
• InChIKey: WQVBRUDFLPSSLL-REPLKXPHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-[5-(pyridin-4-yl)-2H-pyrazole-3-carbonyl]-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-3-(4-fluoro-3-methylphenyl)-8-[(3-pyridin-4-yl-1H-pyrazol-5-yl)carbonyl]-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• Acid pKa: 9.30234
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7545028
• LogD (pH = 7.4): 3.758086
• Log P: 3.7634706
• 摩尔折射率: 110.0266 cm^3
• 极化性: 42.46901 Å^3
• 极化表面积: 61.88 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: 2.33
• LOG S: -4.04
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3