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

• ChemBase编号: 535071
• 分子式: C24H26F2N2O2
• 平均质量: 412.4722464
• 单一同位素质量: 412.19623452
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(F)cc2)C(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)CC1(CCC(=O)N1)CCC(=O)N1CCCC1c1ccc(cc1)F
• InChI: InChI=1S/C24H26F2N2O2/c25-19-7-3-17(4-8-19)16-24(13-11-22(29)27-24)14-12-23(30)28-15-1-2-21(28)18-5-9-20(26)10-6-18/h3-10,21H,1-2,11-16H2,(H,27,29)
• InChIKey: JTBOEMFSMGZQKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.578111
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5365686
• LogD (pH = 7.4): 3.5365689
• Log P: 3.536569
• 摩尔折射率: 110.5965 cm^3
• 极化性: 42.316994 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: 3.13
• LOG S: -4.44
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6