(2S,4R)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]-4-(2-hydroxyacetamido)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 581645
• 分子式: C18H22FN3O5
• 平均质量: 379.3827832
• 单一同位素质量: 379.15434904
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)CO)C(=O)CCC(=O)c1ccc(cc1)F
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)CCC(=O)c1ccc(cc1)F)NC(=O)CO
• InChI: InChI=1S/C18H22FN3O5/c1-20-18(27)14-8-13(21-16(25)10-23)9-22(14)17(26)7-6-15(24)11-2-4-12(19)5-3-11/h2-5,13-14,23H,6-10H2,1H3,(H,20,27)(H,21,25)/t13-,14+/m1/s1
• InChIKey: KNUYSHGXLLTOMX-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]-4-(2-hydroxyacetamido)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]-4-(2-hydroxyacetamido)-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]-4-(glycoloylamino)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.383071
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6016428
• LogD (pH = 7.4): -1.6016432
• Log P: -1.6016428
• 摩尔折射率: 93.3973 cm^3
• 极化性: 35.839066 Å^3
• 极化表面积: 115.81 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: 5
• 质子供体: 3
• Log P: -1.07
• LOG S: -2.36
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 7