3-(3-fluorophenyl)-3-{2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 596356
• 分子式: C28H25F2N3O3
• 平均质量: 489.5132064
• 单一同位素质量: 489.18639812
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(c2ccc(cc2)F)CC1)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CCC(C2)c2ccc(cc2)F)CC(=O)N(C1=O)Cc1cccnc1
• InChI: InChI=1S/C28H25F2N3O3/c29-23-8-6-20(7-9-23)21-10-12-32(18-21)25(34)14-28(22-4-1-5-24(30)13-22)15-26(35)33(27(28)36)17-19-3-2-11-31-16-19/h1-9,11,13,16,21H,10,12,14-15,17-18H2
• InChIKey: HCMMIDGMLHIRGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-3-{2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(3-fluorophenyl)-3-{2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-(3-fluorophenyl)-3-{2-[3-(4-fluorophenyl)-1-pyrrolidinyl]-2-oxoethyl}-1-(3-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.562893
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.852746
• LogD (pH = 7.4): 2.9235222
• Log P: 2.9245243
• 摩尔折射率: 129.2267 cm^3
• 极化性: 49.263264 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -6.6
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6