N-[({1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}carbamoyl)methyl]-2-methylpropanamide

• ChemBase编号: 515812
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: N1(C(=O)CC(C1)NC(=O)CNC(=O)C(C)C)CCc1ccc(F)cc1
• Canonical SMILES: CC(C(=O)NCC(=O)NC1CN(C(=O)C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C18H24FN3O3/c1-12(2)18(25)20-10-16(23)21-15-9-17(24)22(11-15)8-7-13-3-5-14(19)6-4-13/h3-6,12,15H,7-11H2,1-2H3,(H,20,25)(H,21,23)
• InChIKey: UTTGFSINJLRAKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[({1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}carbamoyl)methyl]-2-methylpropanamide
• IUPAC传统名: N-[({1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}carbamoyl)methyl]-2-methylpropanamide
• 别名: N-[2-({1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)-2-oxoethyl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.926644
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7311105
• LogD (pH = 7.4): 0.73110944
• Log P: 0.7311106
• 摩尔折射率: 91.0523 cm^3
• 极化性: 35.0491 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 0.8
• LOG S: -2.43
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7