3-(3-fluorophenyl)-1-methyl-3-(2-oxo-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethyl)pyrrolidine-2,5-dione

• ChemBase编号: 355296
• 分子式: C23H29FN2O3
• 平均质量: 400.4863632
• 单一同位素质量: 400.21622102
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1C2CC(C1)(CC(C2)(C)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CC3(CC2CC(C3)(C)C)C)CC(=O)N(C1=O)C
• InChI: InChI=1S/C23H29FN2O3/c1-21(2)9-17-10-22(3,13-21)14-26(17)19(28)12-23(11-18(27)25(4)20(23)29)15-6-5-7-16(24)8-15/h5-8,17H,9-14H2,1-4H3
• InChIKey: PPBGWYLOMXTFEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-1-methyl-3-(2-oxo-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(3-fluorophenyl)-1-methyl-3-(2-oxo-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethyl)pyrrolidine-2,5-dione
• 别名: 3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)ethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.634188
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5816555
• LogD (pH = 7.4): 2.5816562
• Log P: 2.5816562
• 摩尔折射率: 107.022 cm^3
• 极化性: 41.623096 Å^3
• 极化表面积: 57.69 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: 0
• Log P: 3.39
• LOG S: -5.07
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3