(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 4680
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: c1c(CNC(=O)[C@H]2N(C(=O)[C@H](N)Cc3ccccc3)CCC2)cc(F)cc1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N
• InChI: InChI=1S/C21H24FN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1
• InChIKey: JGZSVYZIJHGHMA-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide
• 别名: D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide

登记号

• PubChem SID: 99443498; 160968112
• PubChem CID: 25011733

理论计算性质

JChem

• Acid pKa: 14.666671
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.046889205
• LogD (pH = 7.4): 1.6210117
• Log P: 2.09767
• 摩尔折射率: 101.6507 cm^3
• 极化性: 39.36447 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.78
• LOG S: -3.92
• 溶解度: 4.45e-02 g/l

详细说明

DrugBank - DB07027

Drug information: experimental