(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-{imidazo[1,2-a]pyrimidine-2-carbonyl}-8-azabicyclo[3.2.1]octane

• ChemBase编号: 383088
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1[C@H]2C[C@@H](C[C@@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: O=C(N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F)c1cn2c(n1)nccc2
• InChI: InChI=1S/C21H21FN4O/c1-13-9-14(3-6-18(13)22)15-10-16-4-5-17(11-15)26(16)20(27)19-12-25-8-2-7-23-21(25)24-19/h2-3,6-9,12,15-17H,4-5,10-11H2,1H3/t15-,16+,17-
• InChIKey: VKRDHZTVZUDAPM-BJWYYQGGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-{imidazo[1,2-a]pyrimidine-2-carbonyl}-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-{imidazo[1,2-a]pyrimidine-2-carbonyl}-8-azabicyclo[3.2.1]octane
• 别名: 2-{[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.94377
• LogD (pH = 7.4): 2.9437816
• Log P: 2.9437819
• 摩尔折射率: 102.214 cm^3
• 极化性: 37.714085 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.0
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2