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

• ChemBase编号: 4786
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C([C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cc(C)ccc1)c1ccccc1
• Canonical SMILES: Cc1cccc(c1)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N
• InChI: InChI=1S/C22H27N3O2/c1-16-7-5-10-18(13-16)15-24-21(26)20-11-6-12-25(20)22(27)19(23)14-17-8-3-2-4-9-17/h2-5,7-10,13,19-20H,6,11-12,14-15,23H2,1H3,(H,24,26)/t19-,20+/m1/s1
• InChIKey: CHKWABXWPATIIG-UXHICEINSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160968218; 99443604
• PubChem CID: 25021183

理论计算性质

JChem

• Acid pKa: 15.448136
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.32383025
• LogD (pH = 7.4): 1.9917313
• Log P: 2.4683895
• 摩尔折射率: 106.4755 cm^3
• 极化性: 41.477356 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: 1.69
• LOG S: -4.49
• 溶解度: 1.19e-02 g/l

详细说明

DrugBank - DB07133

Drug information: experimental