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

• ChemBase编号: 337059
• 分子式: C29H28FN3O3
• 平均质量: 485.5493232
• 单一同位素质量: 485.21146999
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(c2ccc(cc2)F)CC1)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C
• InChI: InChI=1S/C29H28FN3O3/c1-20-5-2-3-7-25(20)29(16-27(35)33(28(29)36)18-21-6-4-13-31-17-21)15-26(34)32-14-12-23(19-32)22-8-10-24(30)11-9-22/h2-11,13,17,23H,12,14-16,18-19H2,1H3
• InChIKey: NWOMDXKVUVBQON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.557655
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2234654
• LogD (pH = 7.4): 3.2942417
• Log P: 3.2952437
• 摩尔折射率: 134.0515 cm^3
• 极化性: 51.3258 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: 3.38
• LOG S: -6.12
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6