1-[3-({[3-(4-fluorophenyl)oxolan-3-yl]methyl}amino)phenyl]pyrrolidin-2-one

• ChemBase编号: 528178
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: N1(C(=O)CCC1)c1cc(NCC2(c3ccc(cc3)F)COCC2)ccc1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)CNc1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C21H23FN2O2/c22-17-8-6-16(7-9-17)21(10-12-26-15-21)14-23-18-3-1-4-19(13-18)24-11-2-5-20(24)25/h1,3-4,6-9,13,23H,2,5,10-12,14-15H2
• InChIKey: YDHKBUUVNHAULO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[3-(4-fluorophenyl)oxolan-3-yl]methyl}amino)phenyl]pyrrolidin-2-one
• IUPAC传统名: 1-[3-({[3-(4-fluorophenyl)oxolan-3-yl]methyl}amino)phenyl]pyrrolidin-2-one
• 别名: 1-[3-({[3-(4-fluorophenyl)tetrahydro-3-furanyl]methyl}amino)phenyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.530386
• LogD (pH = 7.4): 2.5620172
• Log P: 2.5624356
• 摩尔折射率: 100.374 cm^3
• 极化性: 37.64358 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.81
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5