(2S)-3-(1H-imidazol-4-yl)-2-{[4-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]formamido}propanamide

• ChemBase编号: 513527
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N[C@H](C(=O)N)Cc2nc[nH]c2)ccc1C
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1ccc(c(c1)N1CCNC1=O)C)Cc1c[nH]cn1
• InChI: InChI=1S/C17H20N6O3/c1-10-2-3-11(6-14(10)23-5-4-20-17(23)26)16(25)22-13(15(18)24)7-12-8-19-9-21-12/h2-3,6,8-9,13H,4-5,7H2,1H3,(H2,18,24)(H,19,21)(H,20,26)(H,22,25)/t13-/m0/s1
• InChIKey: GXNDTFLNNULDCN-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-(1H-imidazol-4-yl)-2-{[4-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]formamido}propanamide
• IUPAC传统名: (2S)-3-(1H-imidazol-4-yl)-2-{[4-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]formamido}propanamide
• 别名: N-[4-methyl-3-(2-oxo-1-imidazolidinyl)benzoyl]-L-histidinamide

理论计算性质

JChem

• Acid pKa: 13.082058
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.5934551
• LogD (pH = 7.4): -0.86142147
• Log P: -0.8111497
• 摩尔折射率: 94.0543 cm^3
• 极化性: 35.27654 Å^3
• 极化表面积: 133.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -1.36
• LOG S: -1.95
• 极化表面积: 133.21 Å^2
• 可自由旋转的化学键: 6