(2S,4S)-1-[2-(2,4-difluorophenyl)acetyl]-N-ethyl-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide

• ChemBase编号: 731264
• 分子式: C17H21F2N3O4
• 平均质量: 369.3631464
• 单一同位素质量: 369.15001261
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)F)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CO
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1ccc(cc1F)F)NC(=O)CO
• InChI: InChI=1S/C17H21F2N3O4/c1-2-20-17(26)14-7-12(21-15(24)9-23)8-22(14)16(25)5-10-3-4-11(18)6-13(10)19/h3-4,6,12,14,23H,2,5,7-9H2,1H3,(H,20,26)(H,21,24)/t12-,14-/m0/s1
• InChIKey: HLOJDXUZUJYLQH-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[2-(2,4-difluorophenyl)acetyl]-N-ethyl-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[2-(2,4-difluorophenyl)acetyl]-N-ethyl-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• 别名: (4S)-1-[(2,4-difluorophenyl)acetyl]-N-ethyl-4-(glycoloylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.960585
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8468949
• LogD (pH = 7.4): -0.846896
• Log P: -0.84689486
• 摩尔折射率: 88.3738 cm^3
• 极化性: 33.675987 Å^3
• 极化表面积: 98.74 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: 4
• 质子供体: 3
• Log P: -0.37
• LOG S: -2.89
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 6