3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 584947
• 分子式: C24H24FN3O3
• 平均质量: 421.4640632
• 单一同位素质量: 421.18016986
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C2CC(C1)CC2)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N(C1=O)Cc1cccnc1)CC(=O)N1CC2CC1CC2
• InChI: InChI=1S/C24H24FN3O3/c25-19-5-1-4-18(10-19)24(11-21(29)27-14-16-6-7-20(27)9-16)12-22(30)28(23(24)31)15-17-3-2-8-26-13-17/h1-5,8,10,13,16,20H,6-7,9,11-12,14-15H2
• InChIKey: KISXTBROSIXNJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(2-azabicyclo[2.2.1]hept-2-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(3-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.562887
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6070427
• LogD (pH = 7.4): 1.6778193
• Log P: 1.6788212
• 摩尔折射率: 111.4549 cm^3
• 极化性: 42.95796 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -4.57
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5