N-[(2S)-4-(methylsulfanyl)-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)butan-2-yl]acetamide

• ChemBase编号: 831579
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: N1(C(=O)[C@@H](NC(=O)C)CCSC)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCN(C(=O)C1)c1ccccc1)NC(=O)C
• InChI: InChI=1S/C17H23N3O3S/c1-13(21)18-15(8-11-24-2)17(23)19-9-10-20(16(22)12-19)14-6-4-3-5-7-14/h3-7,15H,8-12H2,1-2H3,(H,18,21)/t15-/m0/s1
• InChIKey: MGPFDMOMXPCFDO-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-4-(methylsulfanyl)-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)butan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-4-(methylsulfanyl)-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)butan-2-yl]acetamide
• 别名: N-{(1S)-3-(methylthio)-1-[(3-oxo-4-phenyl-1-piperazinyl)carbonyl]propyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.693186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13679947
• LogD (pH = 7.4): 0.13679756
• Log P: 0.13679951
• 摩尔折射率: 94.1542 cm^3
• 极化性: 36.5526 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.69
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6