5-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-imidazole-4-carboxylic acid

• ChemBase编号: 485899
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: c1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)c2cc(c(cc2)F)C)c(nc[nH]1)C(=O)O
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C19H20FN3O3/c1-10-6-11(2-5-15(10)20)12-7-13-3-4-14(8-12)23(13)18(24)16-17(19(25)26)22-9-21-16/h2,5-6,9,12-14H,3-4,7-8H2,1H3,(H,21,22)(H,25,26)/t12-,13+,14-
• InChIKey: MDHAAKYZWMOVSS-BTTYYORXSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-imidazole-4-carboxylic acid
• 别名: 5-{[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3250432
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.85420465
• LogD (pH = 7.4): -0.5424086
• Log P: 2.1686146
• 摩尔折射率: 93.5709 cm^3
• 极化性: 34.867718 Å^3
• 极化表面积: 86.29 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: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.98
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3