N-[(2S)-1-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide

• ChemBase编号: 394958
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: N1(C(=O)CN(C(=O)[C@@H](NC(=O)C)CCSC)CC1)c1c(C)cccc1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCN(C(=O)C1)c1ccccc1C)NC(=O)C
• InChI: InChI=1S/C18H25N3O3S/c1-13-6-4-5-7-16(13)21-10-9-20(12-17(21)23)18(24)15(8-11-25-3)19-14(2)22/h4-7,15H,8-12H2,1-3H3,(H,19,22)/t15-/m0/s1
• InChIKey: QIOLCLPYFYFSSZ-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.765185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6502209
• LogD (pH = 7.4): 0.65021926
• Log P: 0.65022093
• 摩尔折射率: 99.1954 cm^3
• 极化性: 38.313988 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: 1.56
• LOG S: -3.18
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6