(2S,4R)-N-ethyl-1-[(2-fluorophenyl)methyl]-4-(thiophene-2-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 334522
• 分子式: C19H22FN3O2S
• 平均质量: 375.4602832
• 单一同位素质量: 375.14167618
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2sccc2)C1)Cc1c(F)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1F)NC(=O)c1cccs1
• InChI: InChI=1S/C19H22FN3O2S/c1-2-21-18(24)16-10-14(22-19(25)17-8-5-9-26-17)12-23(16)11-13-6-3-4-7-15(13)20/h3-9,14,16H,2,10-12H2,1H3,(H,21,24)(H,22,25)/t14-,16+/m1/s1
• InChIKey: GWIZFFRIYUDYGL-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.43
• LOG S: -3.16
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 99.6351 cm^3
• 极化性: 37.86522 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.062821
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8883255
• LogD (pH = 7.4): 2.250666
• Log P: 2.257946