(2S,4S)-1-benzoyl-N-ethyl-4-(3,3,3-trifluoropropanamido)pyrrolidine-2-carboxamide

• ChemBase编号: 685963
• 分子式: C17H20F3N3O3
• 平均质量: 371.3542096
• 单一同位素质量: 371.14567618
• SMILES: N1(C(=O)c2ccccc2)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CC(F)(F)F
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccccc1)NC(=O)CC(F)(F)F
• InChI: InChI=1S/C17H20F3N3O3/c1-2-21-15(25)13-8-12(22-14(24)9-17(18,19)20)10-23(13)16(26)11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3,(H,21,25)(H,22,24)/t12-,13-/m0/s1
• InChIKey: FLKSKQAACJVNDN-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-benzoyl-N-ethyl-4-(3,3,3-trifluoropropanamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-benzoyl-N-ethyl-4-(3,3,3-trifluoropropanamido)pyrrolidine-2-carboxamide
• 别名: (4S)-1-benzoyl-N-ethyl-4-[(3,3,3-trifluoropropanoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.762477
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7697445
• LogD (pH = 7.4): 0.76956564
• Log P: 0.76974684
• 摩尔折射率: 87.7468 cm^3
• 极化性: 32.69622 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.96
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6