(5S)-5-{[benzyl({[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]methyl}pyrrolidin-2-one

• ChemBase编号: 862265
• 分子式: C23H24FN3O2
• 平均质量: 393.4539632
• 单一同位素质量: 393.18525524
• SMILES: c1(nc(c(o1)C)CN(C[C@H]1NC(=O)CC1)Cc1ccccc1)c1c(F)cccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1nc(oc1C)c1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C23H24FN3O2/c1-16-21(26-23(29-16)19-9-5-6-10-20(19)24)15-27(13-17-7-3-2-4-8-17)14-18-11-12-22(28)25-18/h2-10,18H,11-15H2,1H3,(H,25,28)/t18-/m0/s1
• InChIKey: URIDJEAHEXXRKG-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-{[benzyl({[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]methyl}pyrrolidin-2-one
• IUPAC传统名: (5S)-5-{[benzyl({[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]methyl}pyrrolidin-2-one
• 别名: (5S)-5-[(benzyl{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}amino)methyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.8082485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.732479
• LogD (pH = 7.4): 3.1616614
• Log P: 3.3381453
• 摩尔折射率: 119.8273 cm^3
• 极化性: 42.49082 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.34
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7