5-{3-[3-(2-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl}-5-[(4-methylphenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 760450
• 分子式: C25H29FN2O2
• 平均质量: 408.5083632
• 单一同位素质量: 408.2213064
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(cc2)C)CC(c2c(F)cccc2)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCC(C1)c1ccccc1F)Cc1ccc(cc1)C
• InChI: InChI=1S/C25H29FN2O2/c1-18-6-8-19(9-7-18)16-25(13-10-23(29)27-25)14-11-24(30)28-15-12-20(17-28)21-4-2-3-5-22(21)26/h2-9,20H,10-17H2,1H3,(H,27,29)
• InChIKey: NDGWMEKDGQGFEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[3-(2-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl}-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-{3-[3-(2-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl}-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
• 别名: 5-{3-[3-(2-fluorophenyl)-1-pyrrolidinyl]-3-oxopropyl}-5-(4-methylbenzyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.026851
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6218247
• LogD (pH = 7.4): 3.621825
• Log P: 3.6218252
• 摩尔折射率: 115.7051 cm^3
• 极化性: 44.39376 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.51
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6