N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-[(4-fluorophenyl)formamido]-N-methylpropanamide

• ChemBase编号: 480538
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: N1(C(=O)CC(C1)CN(C(=O)CCNC(=O)c1ccc(cc1)F)C)C(C)(C)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCC(=O)N(CC1CC(=O)N(C1)C(C)(C)C)C
• InChI: InChI=1S/C20H28FN3O3/c1-20(2,3)24-13-14(11-18(24)26)12-23(4)17(25)9-10-22-19(27)15-5-7-16(21)8-6-15/h5-8,14H,9-13H2,1-4H3,(H,22,27)
• InChIKey: LTRIGUXIUQBTMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-[(4-fluorophenyl)formamido]-N-methylpropanamide
• IUPAC传统名: N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-[(4-fluorophenyl)formamido]-N-methylpropanamide
• 别名: N-{3-[[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino]-3-oxopropyl}-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.760625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7321237
• LogD (pH = 7.4): 0.7321241
• Log P: 0.7321241
• 摩尔折射率: 101.6495 cm^3
• 极化性: 38.50185 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.65
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7