3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(1-phenylcyclopentyl)methyl]propanamide

• ChemBase编号: 352499
• 分子式: C26H31FN2O2
• 平均质量: 422.5349432
• 单一同位素质量: 422.23695646
• SMILES: N1C(Cc2ccc(F)cc2)(CCC(=O)NCC2(c3ccccc3)CCCC2)CCC1=O
• Canonical SMILES: O=C(NCC1(CCCC1)c1ccccc1)CCC1(CCC(=O)N1)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H31FN2O2/c27-22-10-8-20(9-11-22)18-26(17-13-24(31)29-26)16-12-23(30)28-19-25(14-4-5-15-25)21-6-2-1-3-7-21/h1-3,6-11H,4-5,12-19H2,(H,28,30)(H,29,31)
• InChIKey: PGECPIPTMWVPOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(1-phenylcyclopentyl)methyl]propanamide
• IUPAC传统名: 3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(1-phenylcyclopentyl)methyl]propanamide
• 别名: 3-[2-(4-fluorobenzyl)-5-oxo-2-pyrrolidinyl]-N-[(1-phenylcyclopentyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.776934
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.1616726
• LogD (pH = 7.4): 4.1616726
• Log P: 4.161673
• 摩尔折射率: 119.2967 cm^3
• 极化性: 46.310925 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.44
• LOG S: -4.34
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8