3-(3,5-dimethylphenyl)-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}propanamide

• ChemBase编号: 825863
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1cc(cc(c1)C)C)Cc1cc(F)ccc1
• Canonical SMILES: O=C(NC1CN(C(=O)C1)Cc1cccc(c1)F)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C22H25FN2O2/c1-15-8-16(2)10-17(9-15)6-7-21(26)24-20-12-22(27)25(14-20)13-18-4-3-5-19(23)11-18/h3-5,8-11,20H,6-7,12-14H2,1-2H3,(H,24,26)
• InChIKey: MTHGZFBLWBHELC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethylphenyl)-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}propanamide
• IUPAC传统名: 3-(3,5-dimethylphenyl)-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}propanamide
• 别名: 3-(3,5-dimethylphenyl)-N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.075183
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6099617
• LogD (pH = 7.4): 3.6099617
• Log P: 3.6099617
• 摩尔折射率: 103.6977 cm^3
• 极化性: 39.52231 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: 2.97
• LOG S: -4.42
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6