3-{2-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 472883
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: N1(C(=O)NCC1=O)CC(=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)CN1C(=O)CNC1=O
• InChI: InChI=1S/C19H22FN3O3/c1-11-6-12(2-5-16(11)20)13-7-14-3-4-15(8-13)23(14)18(25)10-22-17(24)9-21-19(22)26/h2,5-6,13-15H,3-4,7-10H2,1H3,(H,21,26)/t13-,14+,15-
• InChIKey: CTVYYALFDUPVFJ-QDMKHBRRSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 12.0991335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3444924
• LogD (pH = 7.4): 1.344484
• Log P: 1.3444926
• 摩尔折射率: 92.5676 cm^3
• 极化性: 35.380466 Å^3
• 极化表面积: 69.72 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: 1.84
• LOG S: -3.39
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3