5-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-5-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 369756
• 分子式: C25H32FN3O2
• 平均质量: 425.5388832
• 单一同位素质量: 425.2478555
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(F)cccc1)C1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1F)C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C25H32FN3O2/c1-24(2)19-8-7-17(20(24)13-19)15-29-11-9-18(10-12-29)25(22(30)27-23(31)28-25)14-16-5-3-4-6-21(16)26/h3-7,18-20H,8-15H2,1-2H3,(H2,27,28,30,31)/t19-,20-,25?/m0/s1
• InChIKey: RXXZPKIHQURGLD-QGGGIAGFSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-5-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-5-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
• 别名: 5-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-piperidinyl)-5-(2-fluorobenzyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.878321
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.22061452
• LogD (pH = 7.4): 1.6885604
• Log P: 2.9501915
• 摩尔折射率: 118.8449 cm^3
• 极化性: 45.76308 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.12
• LOG S: -4.63
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5