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

• ChemBase编号: 495289
• 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)N1C(c2ccc(cc2)F)CCC1)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C
• InChI: InChI=1S/C29H28FN3O3/c1-20-6-2-3-8-24(20)29(17-27(35)33(28(29)36)19-21-7-4-14-31-18-21)16-26(34)32-15-5-9-25(32)22-10-12-23(30)13-11-22/h2-4,6-8,10-14,18,25H,5,9,15-17,19H2,1H3
• InChIKey: MSCDTFJYSKQQGS-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-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-{2-[2-(4-fluorophenyl)-1-pyrrolidinyl]-2-oxoethyl}-3-(2-methylphenyl)-1-(3-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.557644
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5089288
• LogD (pH = 7.4): 3.5797052
• Log P: 3.580707
• 摩尔折射率: 133.7677 cm^3
• 极化性: 51.323776 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: -5.72
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6