(2S,4R)-4-amino-1-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 548657
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)C(=O)CCc1nc2c(nc1O)cccc2
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H25N5O3/c1-11(2)21-19(27)16-9-12(20)10-24(16)17(25)8-7-15-18(26)23-14-6-4-3-5-13(14)22-15/h3-6,11-12,16H,7-10,20H2,1-2H3,(H,21,27)(H,23,26)/t12-,16+/m1/s1
• InChIKey: GEYJJFOTEOYUAV-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.066593
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.7205093
• LogD (pH = 7.4): -1.5140129
• Log P: 0.111877166
• 摩尔折射率: 99.0778 cm^3
• 极化性: 40.135174 Å^3
• 极化表面积: 121.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.69
• LOG S: -2.5
• 极化表面积: 121.44 Å^2
• 可自由旋转的化学键: 5