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

• ChemBase编号: 605098
• 分子式: C28H26FN3O3
• 平均质量: 471.5227432
• 单一同位素质量: 471.19581993
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(c2ccc(cc2)F)CCC1)c1ccccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1
• InChI: InChI=1S/C28H26FN3O3/c29-23-10-8-21(9-11-23)24-7-4-16-31(24)25(33)17-28(22-5-2-1-3-6-22)18-26(34)32(27(28)35)19-20-12-14-30-15-13-20/h1-3,5-6,8-15,24H,4,7,16-19H2
• InChIKey: PMPCQJZYTUVNLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.566643
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9578354
• LogD (pH = 7.4): 3.0656688
• Log P: 3.0672858
• 摩尔折射率: 128.7265 cm^3
• 极化性: 49.561188 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: 2.93
• LOG S: -5.41
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6