(2S,4S)-N-ethyl-1-[(2-fluorophenyl)methyl]-4-(3,3,3-trifluoropropanamido)pyrrolidine-2-carboxamide

• ChemBase编号: 659679
• 分子式: C17H21F4N3O2
• 平均质量: 375.3611528
• 单一同位素质量: 375.15698981
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CC(F)(F)F)Cc1c(F)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1F)NC(=O)CC(F)(F)F
• InChI: InChI=1S/C17H21F4N3O2/c1-2-22-16(26)14-7-12(23-15(25)8-17(19,20)21)10-24(14)9-11-5-3-4-6-13(11)18/h3-6,12,14H,2,7-10H2,1H3,(H,22,26)(H,23,25)/t12-,14-/m0/s1
• InChIKey: GOVRAIYUGBUOBK-JSGCOSHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.589203
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8657352
• LogD (pH = 7.4): 1.5322967
• Log P: 1.5558531
• 摩尔折射率: 87.6341 cm^3
• 极化性: 32.8977 Å^3
• 极化表面积: 61.44 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: 1.22
• LOG S: -2.98
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7