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

• ChemBase编号: 558483
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: N1(C(=O)CN2C(=O)NCC2)[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)CN1CCNC1=O
• InChI: InChI=1S/C19H24FN3O2/c1-12-8-13(2-5-17(12)20)14-9-15-3-4-16(10-14)23(15)18(24)11-22-7-6-21-19(22)25/h2,5,8,14-16H,3-4,6-7,9-11H2,1H3,(H,21,25)/t14-,15+,16-
• InChIKey: LPANAFZLTXALDN-MUJYYYPQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.88281
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7067064
• LogD (pH = 7.4): 1.7067062
• Log P: 1.7067064
• 摩尔折射率: 92.4885 cm^3
• 极化性: 35.25863 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.18
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3