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

• ChemBase编号: 4533
• 分子式: C16H22ClN3O2
• 平均质量: 323.81778
• 单一同位素质量: 323.14005464
• SMILES: N1(CCC[C@H]1C(=O)NCc1cccc(c1)Cl)C(=O)[C@@H](CC)N
• Canonical SMILES: CC[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(c1)Cl)N
• InChI: InChI=1S/C16H22ClN3O2/c1-2-13(18)16(22)20-8-4-7-14(20)15(21)19-10-11-5-3-6-12(17)9-11/h3,5-6,9,13-14H,2,4,7-8,10,18H2,1H3,(H,19,21)/t13-,14+/m1/s1
• InChIKey: OTYYXGRJXJFTCD-KGLIPLIRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160967965; 99443349
• PubChem CID: 25113126

理论计算性质

JChem

• Acid pKa: 14.618926
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0683882
• LogD (pH = 7.4): 0.61467206
• Log P: 1.4252089
• 摩尔折射率: 86.1441 cm^3
• 极化性: 33.836662 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.3
• LOG S: -2.86
• 溶解度: 4.46e-01 g/l

详细说明

DrugBank - DB06878

Drug information: experimental