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

• ChemBase编号: 4573
• 分子式: C21H24ClN3O2
• 平均质量: 385.88716
• 单一同位素质量: 385.1557047
• SMILES: C([C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cc(ccc1)Cl)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N
• InChI: InChI=1S/C21H24ClN3O2/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: CJHLRGCXPGIPCB-MOPGFXCFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160968005; 99443390
• PubChem CID: 25011732

理论计算性质

JChem

• Acid pKa: 14.651708
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.41445354
• LogD (pH = 7.4): 2.0823545
• Log P: 2.559013
• 摩尔折射率: 106.2391 cm^3
• 极化性: 41.570484 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: 2.05
• LOG S: -4.62
• 溶解度: 9.16e-03 g/l

详细说明

DrugBank - DB06919

Drug information: experimental